bluuebunny/crossref_metadata_2025 huggingface dataset:
Simultaneous stabilization of full state information Linear Time‐Invariant systems
Authors: Galindo R.
Published: September 2011

Single necessary and sufficient stability conditions, are presented, for a common Linear Time‐Invariant (LTI) controller that simultaneously stabilizes each of a given family of LTI plants. It is assumed that the strictly proper, lumped and LTI plants have stabilizable realizations and are strongly stabilizable, and that the state‐space dimensions of the plants do not change, are even and are double the input‐space dimensions of the plants. The stabilizing controller is designed for a nominal plant and its free parameter is fixed assuring stability for all the plants, and assuring a stable controller. The stability conditions for simultaneous stabilization are based on the parity interlacing property, on a matrix that must be unimodular and on an analytical expression of the stabilizing controllers.

Copyright © 2011 John Wiley and Sons Asia Pte Ltd and Chinese Automatic Control Society
The autism diagnosis in translation: shared affect in children and mouse models of ASD
Authors: Bishop Somer L. , Lahvis Garet P.
Published: September 2011

In the absence of molecular biomarkers that can be used to diagnose ASD, current diagnostic tools depend upon clinical assessments of behavior. Research efforts with human subjects have successfully utilized standardized diagnostic instruments, which include clinician interviews with parents and direct observation of the children themselves [Risi et al., 2006]. However, because clinical instruments are semi‐structured and rely heavily on dynamic social processes and clinical skill, scores from these measures do not necessarily lend themselves directly to experimental investigations into the causes of ASD. Studies of the neurobiology of autism require experimental animal models. Mice are particularly useful for elucidating genetic and toxicological contributions to impairments in social function [Halladay et al., 2009]. Behavioral tests have been developed that are relevant to autism [Crawley, 2004, 2007], including measures of repetitive behaviors [Lewis, Tanimura, Lee, & Bodfish, 2007; Moy et al., 2008], social behavior [Brodkin, 2007; Lijam et al., 1997; Moretti, Bouwknecht, Teague, Paylor, & Zoghbi, 2005], and vocal communication [D'Amato et al., 2005; Panksepp et al., 2007; Scattoni et al., 2008]. Advances also include development of high‐throughput measures of mouse sociability that can be used to reliably compare inbred mouse strains [Moy et al., 2008; Nadler et al., 2004], as well as measures of social reward [Panksepp & Lahvis, 2007] and empathy [Chen, Panksepp, & Lahvis, 2009; Langford et al., 2006]. With continued generation of mouse gene‐targeted mice that are directly relevant to genetic linkages in ASD, there remains an urgent need to utilize a full suite of mouse behavioral tests that allows for a comprehensive assessment of the spectrum of social difficulties relevant to ASD. Using impairments in shared affect as an example, this paper explores potential avenues for collaboration between clinical and basic scientists, within an amply considered translational framework. Autism Res 2011,4:317–335. © 2011 International Society for Autism Research, Wiley Periodicals, Inc.
Long‐term digital mobile phone use and cognitive decline in the elderly
Authors: Ng Tze Pin , Lim May Li , Niti Mathew , Collinson Simon
Published: September 2011

Research on long‐term exposure to electromagnetic fields on cognition is lacking. We investigated the associations between frequent digital mobile phone use and global and domain‐specific cognitive changes in older persons, a vulnerable group experiencing age‐associated cognitive decline. We assessed 871 non‐demented Chinese participants in the Singapore Longitudinal Ageing Studies cohort on the frequency of digital mobile phone use, neurocognitive performance and confounding variables at baseline, and neurocognitive performance at the 4‐year follow‐up. Findings showed that digital mobile phone users were typically self‐selected to possess characteristics favoring better cognitive functioning and concomitantly demonstrate better performance on cognitive tasks. There was evidently no significant deleterious effect of digital mobile phone use on cognitive functioning in older people. Findings suggest, however, that digital mobile phone use may have an independent facilitating effect on global and executive functioning. Bioelectromagnetics 33:176–185, 2012. © 2011 Wiley Periodicals, Inc.
The fluorescence of Mg–Al–Eu ternary layered hydroxides response to tryptophan
Authors: Chen Yufeng , Li Fei , Zhou Songhua , Wei Junchao , Dai Yanfeng , Chen Yiwang
Published: September 2011

We have studied the fluorescence of Mg–Al–Eu ternary layered hydroxides (TLH) quenched by tryptophan (Trp). IR spectroscopy was used to evaluate the change of Trp structure which was caused by TLH. XRD and TG–DTA results further suggested a structural change of Trp after being reacted with TLH. XPS characterization confirmed a strong chemical reaction between Trp and TLH. These studies may present more direct evidence to explain the interrelation between the structural change of Trp and the fluorescent quenching of TLH. Copyright © 2011 John Wiley & Sons, Ltd.
Evaluating 13C enrichment data of free amino acids for precise metabolic flux analysis
Authors: Mori Eiji , Furusawa Chikara , Kajihata Shuichi , Shirai Tomokazu , Shimizu Hiroshi
Published: September 2011

Metabolic flux analysis using 13C enrichment data of intracellular free amino acids (FAAs) can improve the time resolution of flux estimation compared to analysis of proteinogenic amino acid data owing to the faster turnover times of FAAs. The nature of the 13C enrichment dynamics of FAAs remains obscure, however, especially with regard to its dependence on culture conditions, even though an understanding of dynamic behavior is important for precise metabolic flux estimation. In this study, we analyzed the 13C enrichment dynamics of free and proteinogenic amino acids in a series of continuous culture experiments with Escherichia coli. The results indicated that the effect of protein degradation on the 13C enrichment of FAAs was negligible under cellular growth conditions. Furthermore, they showed that the time scale necessary for 13C enrichment dynamics of FAAs to reach a steady state depends on culture conditions such as oxygen uptake rate, which was likely due to different pool sizes of intracellular metabolites. The results demonstrate the importance of analyzing 13C enrichment dynamics for the precise estimation of metabolic fluxes using FAA data.
Cancer hyperthermia using magnetic nanoparticles
Authors: Kobayashi Takeshi
Published: September 2011

Magnetic‐nanoparticle‐mediated intracellular hyperthermia has the potential to achieve localized tumor heating without any side effects. The technique consists of targeting magnetic nanoparticles to tumor tissue followed by application of an external alternating magnetic field that induces heat through Néel relaxation loss of the magnetic nanoparticles. The temperature in tumor tissue is increased to above 43°C, which causes necrosis of cancer cells, but does not damage surrounding normal tissue. Among magnetic nanoparticles available, magnetite has been extensively studied. Recent years have seen remarkable advances in magnetite‐nanoparticle‐mediated hyperthermia; both functional magnetite nanoparticles and alternating‐magnetic‐field generators have been developed. In addition to the expected tumor cell death, hyperthermia treatment has also induced unexpected biological responses, such as tumor‐specific immune responses as a result of heat‐shock protein expression. These results suggest that hyperthermia is able to kill not only local tumors exposed to heat treatment, but also tumors at distant sites, including metastatic cancer cells. Currently, several research centers have begun clinical trials with promising results, suggesting that the time may have come for clinical applications. This review describes recent advances in magnetite nanoparticle‐mediated hyperthermia.
Challenges in diagnosis of isolated central nervous system vasculitis
Authors: Amara Amy W. , Bashir Khurram , Palmer Cheryl A. , Walker Harrison C.
Published: September 2011

Isolated central nervous system (CNS) vasculitis is a rare and complicated disorder. Patients typically present with nonspecific neurologic symptoms such as headache and encephalopathy, and have variable progression and severity of the disease. Challenges to definitive diagnosis include the limitations of currently available diagnostic modalities with high likelihood of false‐positive or false‐negative findings. Imaging, serologic, and cerebrospinal fluid (CSF) evaluation, and even angiography can fail to establish the diagnosis. Often, brain biopsy is required. In order to illustrate these challenges, we report the case of a patient who presented with subacute cognitive decline and was ultimately diagnosed with isolated CNS eosinophilic vasculitis. Initial work‐up included CSF and serologic analyses, magnetic resonance imaging (MRI), and cerebral angiography, but definitive diagnosis required brain biopsy. Immunosuppressive therapy resulted in clinical improvement and stabilization. To our knowledge, only one other case of isolated CNS eosinophilic vasculitis has been reported in the literature. We discuss the importance of a high index of clinical suspicion in cases of progressive nonspecific neurologic symptoms.
Personality and Situational Correlates of Self‐reported Reasons for Intimate Partner Violence among Women versus Men Referred for Batterers' Intervention
Authors: Ross Jody M.
Published: September 2011

This study examines personality and situational correlates of self‐reported reasons for intimate partner violence (IPV) among women and men court‐ordered to batterers' intervention as IPV offenders. Women endorsed self‐defense and men retaliation as their primary reasons for IPV. Both also endorsed emotion dysregulation as a reason for much of their violence. Women's partner violence was largely, but not exclusively, situationally motivated. Women's reasons for violence also related significantly to self‐reported borderline personality symptomology. Men's reasons for IPV related primarily to their self‐reported antisocial and borderline personality traits, not to situational factors. Thus, the IPV of some women and some men may be considered “characterological,” in that it reflects something about the individual's character or personality. Control or domination of one's partner was not a primary reason for violence among women or men, despite the assumption on which many batterer intervention programs are based, that IPV is primarily a power and control tactic. Clinical implications and recommendations for future research are provided. Copyright © 2011 John Wiley & Sons, Ltd.
Integrated separation process for isolation and purification of biosuccinic acid
Authors: Kurzrock Tanja , Schallinger Stefan , Weuster‐Botz Dirk
Published: September 2011

Biotechnologically produced succinic acid has the potential to displace maleic acid and its uses. Therefore, it is of high interest for the chemical, pharmaceutical, and food industry. In addition to optimized production strains and fermentation processes, an efficient separation of succinic acid from the aqueous fermentation broth is indispensable to compete with the current petrochemical production of succinic acid. Isolation and purification of succinic acid from an Escherichia coli fermentation broth were studied with two amine‐based reactive extraction systems: (i) trihexylamine in 1‐octanol and (ii) diisooctylamine and dihexylamine in a mixture of 1‐octanol and 1‐hexanol. Back extraction of succinic acid from the organic phase was carried out using an aqueous trimethylamine solution. The trimethylammonium succinate generated after back extraction was split with an evaporation‐based crystallization. The focus was on process integration, for example, reuse of the applied amines for extraction and back extraction. It was shown that the maximum trimethylamine concentration for back extraction should not exceed the stoichiometric amount (2 mol trimethylamine/mol the succinic acid in the organic phase) to ensure maximal extraction yields with the reused organic phase in subsequent extractions. Moreover, mixer‐settler extraction and back extraction of succinic acid were scaled up from the milliliter‐ to the liter‐scale making use of liquid–liquid centrifuges. The overall yield was 83.5% of the succinic acid from the fermentation supernatant. The final purity of the succinic acid crystals was 99.5%. Organic phase and amines can easily be recycled and reused. © 2011 American Institute of Chemical Engineers Biotechnol. Prog.,, 2011
Simultaneous saccharification and fermentation and economic evaluation of ultrasonic and jet cooking pretreatment of corn slurry
Authors: Montalbo‐Lomboy Melissa , Khanal Samir Kumar , (Hans) van Leeuwen Johannes , Raj Raman David , Grewell David
Published: September 2011

The potential of ultrasonics to replace hydrocooking in corn‐to‐ethanol plants was examined in this study. Batch and continuous experiments were conducted on corn slurry with sonication at a frequency of 20 kHz. Batch mode used a catenoidal horn operated at an amplitude of 144 μmpeak‐to‐peak (p–p) for 90 s. Continuous experiments used a donut horn operating at inner radius amplitude of 12 μmp–p. Jet‐cooked samples from the same ethanol plant were compared with ultrasonicated samples. The highest starch‐to‐ethanol conversion was obtained by the jet‐cooked samples with a yield of 74% of the theoretical yield. Batch and continuous sonication achieved 71.2% and 68% conversion, respectively, however, statistical analysis showed no significant difference between the jet cooking and ultrasonication. On the basis of the similar performance, an economic analysis was conducted comparing jet cooking and ultrasonic pretreatment. The analysis showed that the capital cost for the ultrasonics system was ∼ 10 times higher compared to the capital cost of a hydrocooker. However, due to the large energy requirements of hydrocookers, the analysis showed lower total overall costs for continuous ultrasonication than that for jet cooking, assuming the current energy prices. Because of the high utility cost calculated for jet cooking, it is concluded that ultrasonication poses as a more economical option than jet cooking. Overall, the study shows that ultrasonics is a technically and economically viable alternative to jet cooking in dry‐grind corn ethanol plant. © 2011 American Institute of Chemical Engineers Biotechnol. Prog.,, 2011
Large‐scale compatible methods for the preservation of human embryonic stem cells: Current perspectives
Authors: Coopman Karen
Published: September 2011

Human embryonic stem cells (hESCs) and hESC‐derived cells are of great interest, not only because of their therapeutic potential but also their prospective uses in in vitro drug and toxicity screening. The ability to preserve these cells is critical, allowing for the generation of quality‐controlled stocks of cells, transport of cells between sites, and avoiding the need for expensive and time‐consuming continuous culture. Current methodologies, namely conventional slow freezing and vitrification, can successfully preserve hESCs and their differentiated progeny, retaining the key characteristics of the cells. However, there is a significant gap between the number of cells potentially needed to either treat patients or run a high‐throughput drug screen and how many cells can be preserved using these techniques. Therefore, this review focuses on the scalability of slow freezing and vitrification, identifying key barriers to success and whether they can be overcome. Given the precedent with other mammalian cells in using slow freezing to successfully preserve large quantities of cells and its compatibility with current and emerging culture methods for hESCs, it is likely to become the method of choice for cryopreserving these cells at scale. However, issues other than scale still exist; therefore, alternatives to cryopreservation should also be explored. Here, the potential to lyophilize hESCs for long‐term storage is considered as one such alternative. © 2011 American Institute of Chemical Engineers Biotechnol. Prog., 2011
Interosseous membrane: The anatomic basis for combined ankle and common fibular (peroneal) nerve injuries
Authors: Lalezari Sepehr , Amrami Kimberly K. , Tubbs R. Shane , Spinner Robert J.
Published: September 2011

Common fibular (peroneal) nerve palsy has many etiologies. A rare cause with a poorly understood pathophysiology is common fibular nerve palsy that follows an ankle injury. Since the original description of this pathologic entity a century ago, several mechanisms have been posited. We present two cases of common fibular nerve palsy following ankle injury. These cases provide anatomic and radiologic evidence to support a hypothesis that the interosseous membrane provides the anatomic basis for this combined pattern of injury. This theory unifies previously postulated mechanisms. Clin. Anat. 25:401–406, 2012. © 2011 Wiley Periodicals, Inc.
Anatomic relationship between the anterior sylvian point and the pars triangularis
Authors: Ayberk Giyas , Yagli O. Emre , Comert Ayhan , Esmer Ali Firat , Canturk Nergis , Tekdemir Ibrahim , Dinc Hakan
Published: September 2011

The aim of this study was to show morphological sulcal variations of the pars triangularis of the inferior frontal gyrus and to provide a clearer description of the anterior sylvian point. Thirty‐six hemispheres of 18 adult cadavers were studied. The hemispheres were harvested by the classical autopsy method and fixed in 10% formalin solution for three weeks. In six hemispheres, the arteries and veins were filled with colored silicone. The proximal and distal segments of the sylvian fissure, the perpendicular distance of both the anterior sylvian point and inferior rolandic point to the insular cortex and the distances between the anterior ascending ramus and the precentral, central, and postcentral sulcus were measured. The anterior horizontal and ascending rami were exposed. The sulcus located on the pars triangularis was appraised. The relationship between the anterior sylvian point and the vascular structure around the sylvian fissure was examined. The rising of the anterior horizontal and ascending ramus from the sylvian fissure defines the shape of the pars triangularis. The pars triangularis has three shapes: V, U, and Y. In V‐ and Y‐shaped pars triangularis both rami merge but in U‐shaped pars triangularis the rami do not merge. The pars triangularis was Y‐shaped in 30.76% (4/13) of the right hemispheres and in 50% (7/14) of the left hemispheres; U‐shaped in 20.3% (3/13) of the right hemispheres and in 35.71% (5/14) of the left hemispheres; V‐shaped in 40.61% (6/13) of the right hemispheres and in 14.29% (2/14) of the left hemispheres. Minimally invasive procedures use basic anatomic landmarks intracranially to reach the targeted area; therefore, exact and detailed knowledge of the anatomy of the sylvian fissure and pars triangularis is of great importance. Clin. Anat. 25:429–436, 2012. © 2011 Wiley Periodicals, Inc.
Evaluation of thoracic pedicle morphometry in a Chinese population using 3D reformatted CT
Authors: Zhuang Zerui , Xie Zeyu , Ding Shan , Chen Yuchun , Luo Jianmin , Wang Xinjia , Kong Kangmei
Published: September 2011

The aim of this study was to investigate the detailed three‐dimensional morphology of the pedicles from T1 to T12 in 120 Chinese patients using a light‐speed Vct CT (General Electric). After reformatting the original images, the following parameters were studied: outer pedicle width (OPW), outer pedicle height (OPH), pedicle chord length (PCL), pedicle cortical thickness (PCT) of the isthmus, and transverse pedicle angle (TPA). The mean outer pedicle width, outer pedicle height, and pedicle chord length were significantly smaller in females than in males at all levels (P < 0.01). The percentage of outer pedicle width ≤5.0 mm and ≤4.5 mm was high at mid‐thoracic pedicles. No significant differences were found in transverse pedicle angle and pedicle cortical thickness in males and females. Pedicle cortical thickness was significantly thinner in patients over 50 years old compared with patients below 50 years old at most levels. The results showed that a screw of larger than 4.5 mm would be too large for mid‐thoracic segments in Chinese population, especially for female patients. Considering the amount of variation between individuals and the complicated structure of the thoracic pedicles, the use of the transpedicular screw fixation must be individualized for each patient and based on detailed preoperative assessment. Reformatted CT assessment is essential before this procedure is performed. Clin. Anat. 25:461–467, 2012. © 2011 Wiley Periodicals, Inc.
Triplex‐Forming Twisted Intercalating Nucleic Acids (TINAs): Design Rules, Stabilization of Antiparallel DNA Triplexes and Inhibition of G‐Quartet‐Dependent Self‐Association
Authors: Doluca Osman , Boutorine Alexandre S. , Filichev Vyacheslav V.
Published: September 2011

The majority of studies on DNA triple helices have been focused on pH‐sensitive parallel triplexes with Hoogsteen CT‐containing third strands that require protonation of cytosines. Reverse Hoogsteen GT/GA‐containing antiparallel triplex‐forming oligonucleotides (TFOs) do not require an acidic pH but their applicability in triplex technology is limited because of their tendency to form undesired highly stable aggregates such as G‐quadruplexes. In this study, G‐rich oligonucleotides containing 2–4 insertions of twisted intercalating nucleic acid (TINA) monomers are demonstrated to disrupt the formation of G‐quadruplexes and form stable antiparallel triplexes with target DNA duplexes. The structure of TINA‐incorporated oligonucleotides was optimized, the rules of their design were established and the optimal triplex‐forming oligonucleotides were selected. These oligonucleotides show high affinity towards a 16 bp homopurine model sequence from the HIV‐1 genome; dissociation constants as low as 160 nM are observed whereas the unmodified TFO does not show any triplex formation and instead forms an intermolecular G‐quadruplex with Tm exceeding 90 °C in the presence of 50 mM NaCl. Here we present a set of rules that help to reach the full potential of TINA‐TFOs and demonstrate the effect of TINA on the formation and stability of triple helical DNA.
Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study
Authors: Braga Ataualpa A. C. , Caballero Ana , Urbano Juan , Diaz‐Requejo M. Mar , Pérez Pedro J. , Maseras Feliu
Published: September 2011

DFT computational methods were applied to the mechanistic study of the formation of fumarate and maleate derivatives in a solution containing alkane, TpBr3M [M=Cu, Ag; TpBr3=hydrotris(3,4,5‐tribromopyrazolyl)borate] and methyl diazoacetate. These solutions are the experimentally reported conditions for carbene insertion into alkane CH bonds, a procedure that usually competes with a nondesired reaction, producing fumarate and/or maleate derivatives. Several mechanisms are analyzed. The preferred mechanism proceeds through a direct reaction between a metallocarbene complex intermediate and a diazo molecule. The computational results explain all of the available experimental evidence and provide important information on the behavior of these systems.
Synthesis of MoVTeNb Oxide Catalysts with Tunable Particle Dimensions
Authors: Kolen'ko Yury V. , Zhang Wei , d'Alnoncourt Raoul Naumann , Girgsdies Frank , Hansen Thomas W. , Wolfram Till , Schlögl Robert , Trunschke Annette
Published: September 2011

Reliable procedures for the controlled synthesis of phase‐pure MoVTeNb mixed oxides with M1 structure (ICSD 55097) and tunable crystal dimensions were developed to study the structure sensitivity of the selective oxidation of propane to acrylic acid. A series of powdered M1 catalysts was successfully prepared on a gram scale by using a hydrothermal‐based route, purification of biphasic M1‐M2 (M2 phase – ICSD 55098) oxide systems, and an innovative approach utilizing a superheated water vapor treatment of calcined precursors. The influence of the preparation technique on the particle morphology and the size is discussed. Detailed experimental studies highlight that the as‐derived catalytic materials were indeed phase‐pure and compositionally uniform MoVTeNb oxide M1 powders, composed of single‐crystalline and structural defect‐free crystals grown along the c axis. The morphologically different catalysts were studied in the selective oxidation of propane to acrylic acid, revealing that active sites appear on the entire M1 surface and illustrating the high sensitivity of catalyst performance on the catalyst synthesis method.
Synthesis of CeO2‐Based Quantum Dots through a Polyol‐Hydrolysis Method for Fuel‐Borne Catalysts
Authors: Xin Ying , Yang Xi , Jiang Pin , Zhang Zhaoliang , Wang Zhongpeng , Zhang Yihe
Published: September 2011

The transparent colloidal solutions of monodisperse CeO2‐based quantum dots (QDs) were prepared by heating a triethylene glycol (TEG) solution of Ce(NO3)3⋅6 H2O (and Fe(NO3)3⋅9 H2O) at 180 °C. The CeO2‐based QDs were characterized by X‐ray powder diffraction (XRD), dynamic light scattering (DLS), transmission electron microscopy (TEM), UV/vis absorption spectra and Brunauer–Emmett–Teller (BET) surface area. CeO2‐based QDs with uniform particle size below 5 nm exhibit narrow size distribution, quantum effect, good re‐dispersion ability and high surface area. For the formation of these QDs, a polyol‐hydrolysis mechanism is proposed. CeO2 QDs are applied in fuel borne catalysts (FBCs) for diesel soot combustion, which exhibit excellent activity at a rather low temperature, owing to the homogeneous and large number of contact points between the catalyst and the soot. The doping with Fe can further improve the selectivity to CO2.
Response Surface Optimization of Essential Oil and Diosgenin Extraction from Tribulus terrestris via Supercritical Fluid Technology
Authors: Ghoreishi S. M. , Bataghva E. , Dadkhah A. A.
Published: September 2011

Four operating parameters of supercritical carbon dioxide extraction were optimized by the response surface method. The central composite rotatable design was used to maximize extraction recovery of essential oil (specifically diosgenin) from Tribulus terrestris. The obtained data were adequately fitted into two second‐order polynomial models for essential oil and diosgenin. The linear terms of pressure, temperature, and extraction dynamic time, the quadratics of pressure and extraction dynamic time, and the interactions of the following two variables: (i) pressure and temperature, (ii) pressure and extraction dynamic time, and (iii) temperature and extraction dynamic time had significant effects on diosgenin recovery.
Characterization of a comprehensive flavor database
Authors: Martínez‐Mayorga Karina , Peppard Terry L. , Yongye Austin B. , Santos Radleigh , Giulianotti Marc , Medina‐Franco Jose L.
Published: September 2011

Flavor perception involves, among a number of physiological and psychological processes, the recognition of chemicals by olfactory and taste receptors. The highly complex and multidimensional nature of flavor perception challenges our ability to both predict and design new flavor entities. Toward this endeavor, classifications of flavor descriptors have been proposed. Here, we developed a fingerprint‐based representation of a large data set comprising 4181 molecules taken from the commercially available Leffingwell & Associates Canton, Georgia, USA database marketed as Flavor‐Base Pro© 2010. Flavor descriptions of the materials in this database were composite descriptions, collected from numerous sources over the course of more than 40 years. The flavor descriptors were referenced against a detailed and authoritative sensory lexicon (ASTM, American Society for Testing and Materials publication DS 66) comprising 662 flavor attributes. Comparison of clustering analysis, principal component analysis, and descriptor associations provided similar conclusions for various mutually correlated descriptors. Regarding analysis of the flavor similarity of the molecules, the clustering performed provided a means for the quick selection of molecules with either high or low flavor similarity description. Preliminary comparison of the chemical structures to the flavor description demonstrated the feasibility but also the complexity of this task. Additional studies including different structural representations, careful selection of subsets from this data set, as well as the use of a number of classification methods will demonstrate the utility of structure–flavor associations. This work shows that the flavor information contained in databases, such as that used in the present study, can be analyzed following standard chemoinformatics methods. Copyright © 2011 John Wiley & Sons, Ltd.
Size‐Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization
Authors: Zahn Dirk , Anwar Jamshed
Published: September 2011

We make the link between the size‐dependent phase stability of a nanocrystal and the phase‐transition behavior of emerging crystallites during the earliest stages of crystallization, by using the former as a proxy for the latter. We outline an extension of the classical nucleation theory to describe crystal nucleation and subsequent transformations of competing polymorphic phases that characterize Ostwald’s rule of stages. The theoretical framework reveals that the relative stability of the competing phases is a function of cluster size, which in turn varies with time, and therefore explains the complex transformation behavior observed for some systems. We investigated the stability of a nanocrystal of dl‐norleucine by means of molecular simulation as a proxy for post‐nucleation phase‐transformation behavior in emerging crystallites. The simulations reveal that, for nanocrystals, the surface energy of the transition state of a transformation can dominate the barrier to phase change, thus causing metastable phases to be stabilized, not because they are thermodynamically stable, but rather due to kinetic hindering. Therefore, in the context of the earliest stages of crystal growth, not only does phase stability vary as a function of cluster size, and hence time, but thermodynamically feasible transformations are also prone to kinetic hindering.
Conformational Selection of the AGA*IAM Heparin Pentasaccharide when Bound to the Fibroblast Growth Factor Receptor
Authors: Nieto Lidia , Canales Ángeles , Giménez‐Gallego Guillermo , Nieto Pedro M. , Jiménez‐Barbero Jesús
Published: September 2011

The interaction of the synthetic pentasaccharide AGA*IAM (GlcNS,6S‐GlcA‐GlcNS,3S,6S‐IdoA2S‐GlcNS,6S‐Me) with the extracellular Ig2 domain of the fibroblast growth factor receptor (FGFR2) has been studied by NMR and computational methods. Analysis of the heparin pentasaccharide in the free state and in the complex indicates the existence of a conformational selection process. Although an equilibrium exists between the 1C4 and 2S0 conformers (ratio 60:40) of the 2‐O‐sulfo‐α‐L‐iduronate ring (IdoA2S) in the free state, FGFR2 selects only the unique twisted‐boat 2S0 conformation of this IdoA2S residue. In addition, the protein residues involved in the binding with AGA*IAM have also been characterized. The NMR results obtained, from both the ligand and protein perspective, were employed to model the bound conformation of the pentasaccharide by a combined docking and molecular dynamic simulation approach.
New Perspectives on Iron–Ligand Vibrations of Oxyheme Complexes
Authors: Li Jianfeng , Peng Qian , Barabanschikov Alexander , Pavlik Jeffrey W. , Alp E. Ercan , Sturhahn Wolfgang , Zhao Jiyong , Schulz Charles E. , Sage J. Timothy , Scheidt W. Robert
Published: September 2011

We report our studies of the vibrational dynamics of iron for three imidazole‐ligated oxyheme derivatives that mimic the active sites of histidine‐ligated heme proteins complexed with dioxygen. The experimental vibrational data are obtained from nuclear resonance vibrational spectroscopy (NRVS) measurements conducted on both powder samples and oriented single crystals, and which includes several in‐plane (ip) and out‐of‐plane (oop) measurements. Vibrational spectral assignments have been made through a combination of the oriented sample spectra and predictions based on density functional theory (DFT) calculations. The two Fe–O2 modes that have been previously observed by resonance Raman spectroscopy in heme proteins are clearly shown to be very strongly mixed and are not simply either a bending or stretching mode. In addition, a third Fe–O2 mode, not previously reported, has been identified. The long‐sought Fe–Im stretch, not observed in resonance Raman spectra, has been identified and compared with the frequencies observed for the analogous CO and NO species. The studies also suggest that the in‐plane iron motion is anisotropic and is controlled by the orientation of the Fe–O2 group and not sensitive to the in‐plane FeNp bonds and/or imidazole orientations.
Enantioselective and Diastereoselective Tsuji–Trost Allylic Alkylation of Lactones: An Experimental and Computational Study
Authors: Meletis Panos , Patil Mahendra , Thiel Walter , Frank Walter , Braun Manfred
Published: September 2011

The Tsuji–Trost protocol has been successfully employed for the allylic alkylation of preformed lactone enolates. It has been demonstrated that this Pd‐catalyzed reaction can be carried out in an enantio‐ and diastereoselective manner. The use of additives, such as LiCl, was found to be crucial for reaching high levels of product selectivity. For one particular pair of reactants, density functional theory was used to investigate the mechanism of the nucleophilic addition. Among the five pathways considered, the reaction between an (allyl)Pd(BINAP) complex and a LiCl–lithium enolate adduct is predicted to be the most likely route for CC bond formation. LiCl plays a key role as the connecting link between the noble metal and the enolate in the kinetically favored transition state. The computed diastereoselectivity ratio is in good agreement with the experimentally observed value.
Visible–Near‐Infrared and Fluorescent Copper Sensors Based on Julolidine Conjugates: Selective Detection and Fluorescence Imaging in Living Cells
Authors: Maity Debabrata , Manna Arun K. , Karthigeyan D. , Kundu Tapas K. , Pati Swapan K. , Govindaraju T.
Published: September 2011

We present novel Schiff base ligands julolidine–carbonohydrazone 1 and julolidine–thiocarbonohydrazone 2 for selective detection of Cu2+ in aqueous medium. The planar julolidine‐based ligands can sense Cu2+ colorimetrically with characteristic absorbance in the near‐infrared (NIR, 700–1000 nm) region. Employing molecular probes 1 and 2 for detection of Cu2+ not only allowed detection by the naked eye, but also detection of varying micromolar concentrations of Cu2+ due to the appearance of distinct coloration. Moreover, Cu2+ selectively quenches the fluorescence of julolidine–thiocarbonohydrazone 2 among all other metal ions, which increases the sensitivity of the probe. Furthermore, quenched fluorescence of the ligand 2 in the presence of Cu2+ was restored by adjusting the complexation ability of the ligand. Hence, by treatment with ethylenediaminetetraacetic acid (EDTA), thus enabling reversibility and dual‐check signaling, julolidine–thiocarbonohydrazone (2) can be used as a fluorescent molecular probe for the sensitive detection of Cu2+ in biological systems. The ligands 1 and 2 can be utilized to monitor Cu2+ in aqueous solution over a wide pH range. We have investigated the structural, electronic, and optical properties of the ligands using ab initio density functional theory (DFT) combined with time‐dependent density functional theory (TDDFT) calculations. The observed absorption band in the NIR region is attributed to the formation of a charge‐transfer complex between Cu2+ and the ligand. The fluorescence‐quenching behavior can be accounted for primarily due to the excited‐state ligand 2 to metal (Cu2+) charge‐transfer (LMCT) processes. Thus, experimentally observed characteristic NIR and fluorescence optical responses of the ligands upon binding to Cu2+ are well supported by the theoretical calculations. Subsequently, we have employed julolidine–thiocarbonohydrazone 2 for reversible fluorescence sensing of intracellular Cu2+ in cultured HEK293T cells.
ChemInform Abstract: Transitions Between Lanthanum Cuprates: Crystal Structures of T′, Orthorhombic, and K2NiF4‐Type La2CuO4.
Authors: Hord Roland , Cordier Gerhard , Hofmann Kathrin , Buckow Alexander , Pascua Gwendolyne , Luetkens Hubertus , Alff Lambert , Albert Barbara
Published: September 2011

Metastable T′ La2CuO4 (tetragonal, space group I4/mmm) is obtained from a stoichiometric mixture of CuO and La2O3 in a CsOH flux at 653 K (24 h).
ChemInform Abstract: Copper(I) d10···d10 Interactions and Diselenide(1‐) Radical Anions in Mixed Valent Selenides Cu4‐δBiSe4I.
Authors: Heerwig Andreas , Isaeva Anna , Ruck Michael
Published: September 2011

Black needles of Cu4BiSe4I are prepared from a mixture of Cu, CuI, Se, and Bi2Se3 (570 K, 14 d) and characterized by single crystal XRD, Raman spectroscopy, electrical conductivity measurements, and DFT calculations.
ChemInform Abstract: Solution Synthesis of Nanoparticular Binary Transition Metal Antimonides.
Authors: Kieslich Gregor , Birkel Christina S. , Stewart Andrew , Kolb Ute , Tremel Wolfgang
Published: September 2011

The transition metal antimonides MSb with M: Co, Ni, and Zn and Cu2Sb with particle sizes ranging from 20 to 60 nm are prepared using presynthesized antimony nanoparticles and activated metal nanoparticles as precursors.
ChemInform Abstract: Cs10Tl6SiO4, Cs10Tl6GeO4 and Cs10Tl6SnO3 — First Oxotetrelate Thallides, Double Salts Containing “Hypoelectronic” [Tl6]6‐ Clusters.
Authors: Saltykov Vyacheslav , Nuss Juergen , Jansen Martin
Published: September 2011

The title compounds are prepared from mixtures of Cs, Cs2O, Tl, and SiO2, GeO2, or Sn (sealed Ta tubes, 623—773 K, 2—3 d,).
ChemInform Abstract: Synthesis and Crystal Structure of the Fluoride‐Rich Rubidium Scandium Fluoride Oxosilicate Rb3Sc2F5Si4O10.
Authors: Schaefer Marion C. , Schleid Thomas
Published: September 2011

Single crystals of the title compound are synthesized by reaction of ScF3, Sc2O3, SiO2, excess RbF as a flux and Rb source, and B2O3 as mineralization agent (sealed Pt ampule, 700 °C, 17 d).
ChemInform Abstract: High Temperature Vapor Phase Reactions of Nitrogen Trifluoride with Benzylic Substrates.
Authors: Belter Randolph K.
Published: September 2011

The reaction of nitrogen trifluoride with benzylic substrates at 400°C in the vapor phase does not give the expected fluorinated products.
ChemInform Abstract: Iron Dihydride Complex as the Pre‐Catalyst for Efficient Hydrosilylation of Aldehydes and Ketones under Visible Light Activation.
Authors: Misal Castro Luis C. , Bezier David , Sortais Jean‐Baptiste , Darcel Christophe
Published: September 2011

After subsequent desilylation a wide range of primary and secondary alcohols is available in good to high yields.
ChemInform Abstract: Efficient and Controllably Selective Preparation of Esters Using Uronium‐Based Coupling Agents.
Authors: Twibanire Jean‐d'Amour K. , Grindley T. Bruce
Published: September 2011

A wide range of esters is prepared from primary, secondary or tertiary alcohols or diols and simple and complex carboxylic acids, including carbohydrate‐derived acids and alcohols in the presence of coupling reagents and a base.
ChemInform Abstract: Acetic Anhydride/Et3N/DMAP: An Effective Acetylating System for Hemiacetals.
Authors: Roncaglia Fabrizio , Parsons Andrew F. , Bellesia Franco , Ghelfi Franco
Published: September 2011

A new and more efficient method for the practical multigram preparation of O‐allyl‐2,2‐dichlorohemiacetal acetates (IV) from 2,2‐dichloroaldehydes, allylic alcohols and acetic anhydride is developed.
ChemInform Abstract: Copper(I) Iodide Catalyzed Cross‐Coupling Reaction of Terminal Alkynes with 1‐Bromoalkynes: A Simple Synthesis of Unsymmetrical Buta‐1,3‐diynes.
Authors: Wang Shihua , Yu Lin , Li Pinhua , Meng Lingguo , Wang Lei
Published: September 2011

A novel approach to a broad spectrum of target compounds becomes possible under experimentally simple conditions and gives generally good to excellent yields.
ChemInform Abstract: Carbonyl Allylation of Aldehydes and Ketones with Allylic Chlorides Catalyzed by Immobilization of Palladium in MCM‐41.
Authors: Zhao Hong , Peng Jian , Xiao Ruian , Hao Wenyan , Cai Ming‐Zhong
Published: September 2011

Aromatic and aliphatic aldehydes and ketones react with allyl and methallyl chloride to provide the desired alcohols.
ChemInform Abstract: A Novel Highly Stereoselective Multi‐Component Synthesis of N‐Substituted β‐Amino Ketone Derivatives Using Copper(II) Phthalocyanine as Reusable Catalyst.
Authors: Shinu V. S. , Pramitha P. , Bahulayan D.
Published: September 2011

A copper(II) phthalocyanine‐mediated one‐pot stereoselective process for the synthesis of a variety of N‐substituted β‐amino ketone derivatives (IV) and (VII) is reported.
ChemInform Abstract: Enantiopure α‐Imino Glyoxylate: A Versatile Substrate for the Spontaneous Asymmetric Synthesis of Unnatural Hydroxyaryl Glycinates.
Authors: Cimarelli Cristina , Fratoni Davide , Mazzanti Andrea , Palmieri Gianni
Published: September 2011

The presence of a hydroxy group is crucial as 2‐methoxynaphthalene fails to react.
ChemInform Abstract: A Simple Copper‐Catalyzed Synthesis of Tertiary Acyclic Amides.
Authors: Racine Emilie , Monnier Florian , Vors Jean‐Pierre , Taillefer Marc
Published: September 2011

More expensive palladium catalysts are replaced by the economical and ecological copper system used in conditions A).
ChemInform Abstract: Rhodium‐Catalyzed Asymmetric Hydrogenation of β‐Acetylamino Acrylonitriles.
Authors: Ma Miaofeng , Hou Guohua , Wang Junru , Zhang Xumu
Published: September 2011

Hydrogenation of the title compounds proceeds best when catalyzed according to A), whether the substrates are applied in pure isomeric form or as isomeric mixtures.
ChemInform Abstract: Lewis Acids as Co‐reagents in Sulfenylation Reactions.
Authors: Zyk N. V. , Gavrilova A. Yu. , Mukhina O. A. , Bondarenko O. B. , Zefirov N. S.
Published: September 2011

Sulfenylation of alkenes with benzenesulfenate (II) in the presence of Lewis acids allows control of the product composition by varying the reaction conditions.
ChemInform Abstract: Rhenium‐Catalyzed Regio‐ and Stereoselective Addition of Two Carbon Units to Terminal Alkynes via Carbon—Carbon Bond Cleavage of β‐Keto Sulfones.
Authors: Kuninobu Yoichiro , Matsuzaki Hironori , Nishi Mitsumi , Takai Kazuhiko
Published: September 2011

The insertion takes place between the α‐ and β‐positions of the β‐keto sulfones and (Z)‐isomers are produced highly selectively.
ChemInform Abstract: In situ Synthesis of a Palladium‐Polyaniline Hybrid Catalyst for a Suzuki Coupling Reaction.
Authors: Ul Islam Rafique , Witcomb Michael J. , van der Lingen Elma , Scurrell Michael S. , Van Otterlo Willem , Mallick Kaushik
Published: September 2011

The catalyst, generated in situ from aniline hydrochloride and Pd(OAc)2, promotes effectively the coupling of a variety of aryl bromides and iodides with phenyl boronic acids.
ChemInform Abstract: Palladium‐Catalyzed Decarboxylative Arylation of Potassium Cyanoacetate: Synthesis of α‐Diaryl Nitriles from Aryl Halides.
Authors: Yeung Pui Yee , Chung Kin Ho , Kwong Fuk Yee
Published: September 2011

In most cases, potassium cyanoacetate (I) produces higher yields than its sodium analogue (VIII).
ChemInform Abstract: Chiral Zn‐Catalyzed Aerobic Oxidative Kinetic Resolution of α‐Hydroxy Ketones.
Authors: Muthupandi Pandi , Sekar Govindasamy
Published: September 2011

The optically enriched compounds are obtained with mostly moderate enantioselectivities with the exception of (Ig).
ChemInform Abstract: tert‐Butanesulfinylthioether Ligands: Synthesis and Application in Palladium‐Catalyzed Asymmetric Allylic Alkylation.
Authors: Liu Jibing , Chen Guihua , Xing Junwei , Liao Jian
Published: September 2011

The method acts best when catalyzed by (I).
ChemInform Abstract: Synthesis of Bifluorenes via Cobalt Halide Radical Coupling.
Authors: Al‐Afyouni Malik H. , Huang Tiffany A. , Hung‐Low Fernando , Bradley Christopher A.
Published: September 2011

Lithiation and subsequent oxidative dimerization offers a practical synthesis of 9,9′‐bifluorenes.
ChemInform Abstract: Directed Arylation of Heteroaromatic Compounds with Congested, Functionalized Aryl Bromides at Low Palladium/Triphosphane Catalyst Loading.
Authors: Roy David , Mom Sophal , Lucas Dominique , Cattey Helene , Hierso Jean‐Cyrille , Doucet Henri
Published: September 2011

The catalyst system is found to be highly effective in a 1:1 ratio at 0.05‐1 mol%, where in most cases 0.5 mol% are used.
ChemInform Abstract: Synthesis of Functionalized Iminolactones via an Isocyanide‐Based Three‐Component Reaction.
Authors: Sarvary Afshin , Shaabani Shabnam , Shaabani Ahmad , Ng Seik Weng
Published: September 2011

The zwitterionic intermediates, generated from isocyanides (II) and alkynes (III) by a Michael‐type addition, are trapped by aryl ketones (I) bearing an electron‐withdrawing group either at the α‐position of the carbonyl group or in para‐position of the aryl group.
ChemInform Abstract: Phosphine‐Catalyzed [3 + 2] Annulations of γ‐Functionalized Butynoates and 1C,3O‐Bisnucleophiles: Highly Selective Reagent‐Controlled Pathways to Polysubstituted Furans.
Authors: Hu Jian , Wei Yabing , Tong Xiaofeng
Published: September 2011

Butynoate (I) reacts with bisnucleophiles according to A) via γ‐substitution to generate furan derivatives of type (III).
ChemInform Abstract: Modular Synthesis and Photophysical and Electrochemical Properties of 2,3,5,6‐Tetraaryl‐Substituted Benzo[1,2‐b:5,4‐b′]difurans.
Authors: Tsuji Hayato , Mitsui Chikahiko , Sato Yoshiharu , Nakamura Eiichi
Published: September 2011

The compounds (III) and (V) have high charge carrier mobility up to 1 x 10 ‐3 cm2/Vs, which makes them attractive as materials for organoelectronics applications.
ChemInform Abstract: Palladium‐Catalyzed Double C—H Activation Directed by Sulfoxides in the Synthesis of Dibenzothiophenes.
Authors: Samanta Rajarshi , Antonchick Andrey P.
Published: September 2011

The method is applied to the synthesis of dibenzothiophenes from simple benzyl phenyl sulfoxides.
ChemInform Abstract: Synthesis of N‐Arylisatins by the Reaction of Arynes with Methyl 2‐Oxo‐2‐(arylamino)acetates.
Authors: Rogness Donald C. , Larock Richard C.
Published: September 2011

Additionally, it is shown that the keto analogue (VIII) provides the 3‐hydroxyoxindole (IXa).
ChemInform Abstract: Cascade Intramolecular N‐Arylation/Intermolecular Carboamination Reactions for the Construction of Tricyclic Heterocycles.
Authors: Lemen Georgia S. , Wolfe John P.
Published: September 2011

Racemic and chiral heterocyclic skeletons are constructed using a proper choice of Pd salt and a ligand.
ChemInform Abstract: Efficient Microwave‐Assisted Synthesis and Antitumor Activity of Novel 4,4′‐Methylenebis[2‐(3‐aryl‐4,5‐dihydro‐1H‐pyrazol‐5‐yl)phenols].
Authors: Insuasty Braulio , Garcia Angelica , Quiroga Jairo , Abonia Rodrigo , Ortiz Alejandro , Nogueras Manuel , Cobo Justo
Published: September 2011

Two novel series of title bis(diarylpyrazoline) derivatives are synthesized by microwave‐assisted cyclocondensation of methylene‐bischalcones (I) with hydrazine hydrate.
ChemInform Abstract: Generation of Nitrile Oxides from Oximes Using t‐BuOI and Their Cycloaddition.
Authors: Minakata Satoshi , Okumura Sota , Nagamachi Toshiki , Takeda Youhei
Published: September 2011

The described cycloaddition is also applicable to C60.
ChemInform Abstract: New Substituted Thiazol‐2‐ylidene‐benzamides and Their Reaction with 1‐Aza‐2‐azoniaallene Salts. Synthesis and anti‐HIV Activity.
Authors: Saeed Aamer , Al‐Masoudi Najim A. , Ahmed Amjed A. , Pannecouque Christophe
Published: September 2011

20 Title compounds of type (III) are prepared and tested for their anti‐HIV activities.