bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: Pd‐Catalyzed Direct and Selective C—H Functionalization: C3‐Acetoxylation of Indoles.
Authors: Liu Qiang , Li Gang , Yi Hong , Wu Pan , Liu Jie , Lei Aiwen
Published: May 2011

The novel palladium‐catalyzed direct and selective acetoxylation of indole derivatives proceeds without the assistance of directing groups.
ChemInform Abstract: A Simple and Regioselective Synthesis of Dihydropyrido[2,3‐c]carbazoles via Iodocyclization.
Authors: Jella Rama Raju , Nagarajan Rajagopal
Published: May 2011

A short synthesis of the title compounds (VI) is based on the iodine‐induced cyclization of propargylic aminocarbazoles (V).
ChemInform Abstract: New Succinyl‐Spaced Pyrazoles: Regioselective Synthesis of 1,4‐Bis[5‐(trichloromethyl)‐1H‐pyrazol‐1‐yl]butane‐1,4‐diones.
Authors: Bonacorso Helio G. , Cechinel Cleber A. , Paim Gisele R. , Martins Marcos A. P. , Zanatta Nilo , Flores Alex F. C.
Published: May 2011

A facile and convenient access to a new series of succinyl‐spaced pyrazoles via regioselective cyclocondensation of alkenone (I) with succinic acid dihydrazide (II) is reported.
ChemInform Abstract: A One‐Pot Preparation of 5‐Oxo 2,4‐Disubstituted 2,5‐Dihydro‐1H‐imidazol‐2‐carboxylates from α‐Bromo Esters.
Authors: Ciez Dariusz , Svetlik Jan
Published: May 2011

Substrates (I) react with NaN3 to produce imidazole derivatives via dimerization of non‐isolable 2‐imino ester intermediates.
ChemInform Abstract: Dipolar Cycloaddition of N‐Aryl‐C‐(2,2‐dichloro‐1‐phenylcyclopropyl)nitrones to N‐Arylmaleimides.
Authors: Molchanov A. P. , Sorokoumov P. S. , Kopf J. , Kostikov R. R.
Published: May 2011

The title cycloaddition results in the stereoselective formation of substituted pyrrolo[3,4‐d]isoxazolidines.
ChemInform Abstract: New Synthesis and Reactivity of 3‐Bromoacetyl‐4‐hydroxy‐6‐methyl‐2H‐pyran‐2‐one with Binucleophilic Amines.
Authors: Hikem‐Oukacha Djamila , Hamdi Maamar , Silva Artur M. S. , Yahia Rachedi
Published: May 2011

Some new heterocycles are synthesized based on 3‐bromoacetylpyranone (I) as building block.
ChemInform Abstract: Silver‐Catalyzed Cascade Reaction of o‐Aminoaryl Compounds with Alkynes: An Aniline Mediated Synthesis of 2‐Substituted Quinolines.
Authors: Li Hongfeng , Wang Chengyu , Huang He , Xu Xiaolei , Li Yanzhong
Published: May 2011

The hydroamination—cyclization sequence provides 2‐ or 2,4‐disubstituted quinolines under mild conditions.
ChemInform Abstract: Synthesis of Mono‐Substituted Derivatives of 6‐Aminoquinoline.
Authors: Lan Tian , Yuan Xian Xia , Yu Jiang Hong , Jia Chao , Wang Yu Shi , Zhang Hui Juan , Ma Zi Feng , Ye Wei Dong
Published: May 2011

6‐Aminoquinolines are available as potential intermediates in drug design using p‐chloroaniline as an optimal oxidant in the Skraup—Doebner—von Miller reaction.
ChemInform Abstract: A One‐Pot Synthesis of Substituted Pyrido[2,3‐b]indolizines.
Authors: Proenca Fernanda , Costa Marta
Published: May 2011

Dipyridinium dichloride (I) and α,β‐unsaturated carbonyl compounds give under optimized conditions in the presence of an excess of NaOAc the title compounds in a highly regioselective manner.
ChemInform Abstract: Stereodivergent Synthesis of Substituted N,O‐Containing Bicyclic Compounds by Sequential Addition of Nucleophiles to N‐Alkoxybicyclolactams.
Authors: Vincent Guillaume , Guillot Regis , Kouklovsky Cyrille
Published: May 2011

A highly diastereoselective and diastereodivergent one‐pot synthesis of 3a,7‐cis‐ and 3a,7‐trans‐isoxazolidino[2,3‐a]piperidines and related bicyclic N,O‐heterocycles is developed.
ChemInform Abstract: One‐Pot Selective Syntheses of 5‐Azaindoles Through Zirconocene‐Mediated Multicomponent Reactions with Three Different Nitrile Components and One Alkyne Component.
Authors: Zhang Shaoguang , Zhang Wen‐Xiong , Zhao Jing , Xi Zhenfeng
Published: May 2011

A zirconocene‐mediated multicomponent process, involving the Si‐tethered diyne (I), tert‐butyl cyanide (II) and one or two (either different or identical) nitriles, can be interrupted at different stages by hydrolysis with aq.
ChemInform Abstract: Synthesis of γ‐Ketophosphonates via Aerobic Hydroacylation of Vinyl Phosphonates.
Authors: Chudasama Vijay , Ahern Jenna M. , Fitzmaurice Richard J. , Caddick Stephen
Published: May 2011

The reaction proceeds through interception of acyl radicals generated by aldehyde auto‐oxidation to produce the target compounds in moderate yields.
ChemInform Abstract: Catalytic Enantioselective Protonation of α‐Oxygenated Ester Enolates Prepared Through Phospha‐Brook Rearrangement.
Authors: Hayashi Masashi , Nakamura Shuichi
Published: May 2011

Optimized conditions are elaborated for the direct synthesis of both enantiomers of phosphoric esters using commercially available cinchona alkaloids.
ChemInform Abstract: Synthesis of Novel D‐Glucose‐Derived Benzyl and Alkyl 1,2,3‐Triazoles as Potential Antifungal and Antibacterial Agents.
Authors: Wei Jin‐Jian , Jin Lei , Wan Kun , Zhou Cheng‐He
Published: May 2011

A variety of novel D‐glucose‐derived triazoles (IV) (11 examples) are synthesized based on a Cu(II)‐catalyzed 1,3‐dipolar cycloaddition of bisacetylenic compound (II) with azides.
ChemInform Abstract: Total Synthesis of Benzo[c]phenanthridine Alkaloids Based on a Microwave‐Assisted Electrocyclic Reaction of the Aza 6π‐Electron System and Structural Revision of Broussonpapyrine.
Authors: Ishihara Yuhsuke , Azuma Shuhei , Choshi Tominari , Kohno Kakujirou , Ono Kanako , Tsutsumi Hiroyuki , Ishizu Takashi , Hibino Satoshi
Published: May 2011

Eight compounds of type (II) are prepared as precursors of the alkaloids from benzaldoxime methyl ethers of type (I) by the title reaction as key step.
ChemInform Abstract: Synthesis of (‐)‐Cephalosporolide D Using an Iterative Acetylene—Epoxide Coupling Strategy.
Authors: Sabitha Gowravaram , Reddy Teega Rammohan , Ramesh Muddala , Srinivas Chitti , Yadav Jhillu Singh
Published: May 2011

Title compound (VI) is synthesized using an iterative acetylene‐epoxide coupling [→ (III)] and a Yamaguchi lactonization as the key steps.
ChemInform Abstract: Chemistry and Physics of Doped Ferrite Nanoparticles
Authors: Morrison S. A. , Calvin S. , Harris V. G. , Carpenter E. E.
Published: May 2011

Review: 123 refs.
ChemInform Abstract: Chemistry of Rocksalt‐Structured (111) Metal Oxides
Authors: Corpuz April , Richards Ryan
Published: May 2011

Review: 44 refs.
ChemInform Abstract: Anisotropic Nanomaterials: Structure, Growth, Assembly, and Functions
Authors: Panikkanvalappil R. Sajanlal , Theruvakkattil S. Sreeprasad , Samal Akshaya K. , Thalappil Pradeep
Published: May 2011

Review: 376 refs.
ChemInform Abstract: Palladium Intermediates in Solution
Authors: Roglans Anna , Pla‐Quintana Anna
Published: May 2011

Review: 109 refs.
ChemInform Abstract: The N→C=O Interaction: A Weak Bond with Attractive Properties for the Deliberate Exploitation in Medicinal and Supramolecular Chemistry
Authors: Hasserodt Jens , Gautier Arnaud , Barbe Romain , Waibel Michael
Published: May 2011

Review: 100 refs.
ChemInform Abstract: Suzuki—Miyaura Reactions of Homo gem‐Dihalovinyl Systems
Authors: Chelucci Giorgio
Published: May 2011

Review: 130 refs.
ChemInform Abstract: Dynamic Combinatorial Resolution
Authors: Angelin Marcus , Larsson Rikard , Vongvilai Pornrapee , Sakulsombat Morakot , Ramstroem Olof
Published: May 2011

Review: 63 refs.
ChemInform Abstract: Functional Nanomaterials Using the Cu‐Catalyzed Huisgen Cycloaddition Reaction
Authors: van Berkel Sander S. , Nijhuis Arnold W. G. , Loewik Dennis W. P. M. , van Hest Jan C. M.
Published: May 2011

Review: 69 refs.
ChemInform Abstract: Cross‐Coupling of C(sp3)‐H Bonds with Organometallic Reagents via Pd(II)/Pd(0) Catalysis
Authors: Wasa Masayuki , Engle Keary M. , Yu Jin‐Quan
Published: May 2011

Review: 139 refs.
ChemInform Abstract: 2‐Pyridyl Tosylate Derivatives — Building Blocks for Structural Diversity via Transition Metal Catalysis
Authors: Lindhardt Anders T. , Goegsig Thomas M. , Gauthier Delphine , Lupp Daniel , Mantel Mette Louise Hallager , Bjerglund Klaus M. , Skrydstrup Troels
Published: May 2011

Review: 112 refs.
ChemInform Abstract: Asymmetric Construction of Stereogenic Carbon Centers Featuring a Trifluoromethyl Group from Prochiral Trifluoromethylated Substrates
Authors: Nie Jing , Guo Hong‐Chao , Cahard Dominique , Ma Jun‐An
Published: May 2011

Review: 447 refs.
ChemInform Abstract: Fundamentals of Aqueous Microwave Chemistry
Authors: Polshettiwar Vivek , Varma Rajender S.
Published: May 2011

Review: 46 refs.
ChemInform Abstract: Microwave Technology — A Potential Tool in Pharmaceutical Science
Authors: Solanki Himanshu K. , Prajapati Vipul D. , Jani Girish K.
Published: May 2011

Review: 65 refs.
ChemInform Abstract: Powerful and Versatile Silicon Lewis Acids for Asymmetric Chemical Synthesis
Authors: Leighton James L.
Published: May 2011

Review: 70 refs.
ChemInform Abstract: Recent Developments in Pd‐Catalyzed Reactions of Diazo Compounds
Authors: Zhang Yan , Wang Jianbo
Published: May 2011

Review: ca. 150 refs.
ChemInform Abstract: Flash Chemistry, Fast Chemical Synthesis in Micro Flow Systems
Authors: Yoshida Jun‐ichi , Nagaki Aiichiro
Published: May 2011

Review: 58 refs.
ChemInform Abstract: Selective Addition of Water to C=C Bonds; Enzymes Are the Best Chemists
Authors: Jin Jianfeng , Hanefeld Ulf
Published: May 2011

Review: 75 refs.
ChemInform Abstract: Sweet and Umami Taste: Natural Products, Their Chemosensory Targets, and Beyond
Authors: Behrens Maik , Meyerhof Wolfgang , Hellfritsch Caroline , Hofmann Thomas
Published: May 2011

Review: ca. 200 refs.
ChemInform Abstract: Chiral Crystallization and the Origin of Chiral Life on Earth
Authors: Vogl Otto
Published: May 2011

Review: 40 refs.
ChemInform Abstract: Self‐Assembly of Inorganic Nanorods
Authors: Liu Kun , Zhao Nana , Kumacheva Eugenia
Published: May 2011

Review: 77 refs.
ChemInform Abstract: Photochromic Organic—Inorganic Hybrid Materials
Authors: Pardo Rosario , Zayat Marcos , Levy David
Published: May 2011

Review: ca. 100 refs.
ChemInform Abstract: Hybrid Materials for Optics and Photonics
Authors: Lebeau Benedicte , Innocenzi Plinio
Published: May 2011

Review: ca. 280 refs.
ChemInform Abstract: Mechanical Properties of Hybrid Inorganic—Organic Framework Materials: Establishing Fundamental Structure—Property Relationships
Authors: Tan Jin Chong , Cheetham Anthony K.
Published: May 2011

Review: 137 refs.
ChemInform Abstract: Ab initio Simulations of Chemical Reactions in Nanostructured Carbon Materials
Authors: Santiso Erik E. , Huang Liping , Kostov Milen K. , George Aaron M. , Gubbins Keith E. , Nardelli Marco Buongiorno
Published: May 2011

Review: 130 refs.
ChemInform Abstract: Mathematical Tools for Molecular Scale Investigations of Organic Compounds and Their Reactivity
Authors: Mathieu D. , La Hargue J.‐P.
Published: May 2011

Review: 17 refs.
ChemInform Abstract: Displacement Chromatography in the Separation and Characterization of Proteins and Peptides
Authors: Wilkins James A.
Published: May 2011

Review: 44 refs.
ChemInform Abstract: Solvent Signal Suppression in NMR
Authors: Zheng Gang , Price William S.
Published: May 2011

Review: 272 refs.
ChemInform Abstract: Two‐Photon Excitation in Nuclear Magnetic and Quadrupole Resonance
Authors: Eles P. T. , Michal C. A.
Published: May 2011

Review: 43 refs.
Scaling up of silverson rotor–stator mixers
Authors: Hall S. , Cooke M. , Pacek A. W. , Kowalski A. J. , Rothman D.
Published: May 2011

In‐line rotor–stator mixers are widely applied in industry for the formulation of emulsion products; however, the current understanding of breakage/coalescence in such devices is limited. In this study the effect of rotor speed, flow rate and dispersed phase viscosity on drop size distributions in an industrial and in a lab scale in‐line Silverson rotor–stator mixer were investigated. Silicone oils with viscosities of 9.4 and 339 mPa s at 1 wt.% were emulsified in surfactant solution. Sauter mean diameters were correlated with various parameters and it has been found that Weber number is the most appropriate scaling parameter. Energy dissipation rate is a marginally poorer scaling parameter and this term requires prior knowledge of the experimentally determined power constants. Based on these observations it seems sensible to use Weber number as the preferred scaling‐up parameter.
Effect of tank size on kLa and mixing time in aerated stirred reactors with non‐newtonian fluids
Authors: Gabelle J.‐C. , Augier F. , Carvalho A. , Rousset R. , Morchain J.
Published: May 2011

The most important scale‐up parameters of aerated bioreactors are investigated in 42 and 340 L vessels, with water and various xanthan gum and carboxymethyl cellulose solutions. The study focuses mainly on mass transfer (kLa) measurements under various operating conditions. The relevance of existing correlations is discussed. The traditional viscosity‐contribution approach appears unable to predict the changes in kLa during scale‐up and an alternative formulation is proposed. The effect of rheology on power consumption and mixing time is in fair agreement with works published on this topic.
Hormone‐receptor expression and activity of trastuzumab with chemotherapy in HER2‐positive advanced breast cancer patients
Authors: Montemurro Filippo , Rossi Valentina , Cossu Rocca Maria , Martinello Rossella , Verri Elena , Redana Stefania , Adamoli Laura , Valabrega Giorgio , Sapino Anna , Aglietta Massimo , Viale Giuseppe , Goldhirsch Aron , Nolè Franco
Published: May 2011

BACKGROUND:

The relationship between quantitative immunohistochemical hormone receptor expression and response to the combination of trastuzumab with chemotherapy in HER2‐positive advanced breast cancer is currently unknown.

METHODS:

Estrogen receptor (ER) and progesterone receptor expression was studied both as a dichotomous variable (positivity set at ≥1% of positive cells) and as a continuous variable. The effect of hormone receptor expression on overall response rate and progression‐free survival in patients receiving trastuzumab‐based treatment was studied by univariate and multivariate analysis.

RESULTS:

One hundred eleven of 227 consecutive advanced breast cancer patients treated at 2 Institutions had hormone receptor‐positive tumors (49%). High expression of ER (≥30% of tumor cells) predicted reduced probability of tumor response to trastuzumab plus chemotherapy (multivariate odds ratio, 0.422; 95% confidence interval [CI], 0.222‐0.803; P = .009). In patients with hormone receptor‐positive tumors (≥1% of tumor cells), maintenance endocrine therapy added to trastuzumab upon the completion of chemotherapy was associated with a significant progression‐free survival benefit (hazard ratio, 0.521; 95% CI, 0.3325‐0.836; P = .007).

CONCLUSIONS:

Our results suggest a predictive role of hormone receptor expression in HER2‐positive tumors. Further investigation in this patient subset is warranted to optimize the use of HER2‐targeting agents, chemotherapy, and endocrine therapy. Cancer 2012;. © 2011 American Cancer Society.
Q‐TWiST analysis of ixabepilone in combination with capecitabine on quality of life in patients with metastatic breast cancer
Authors: Corey‐Lisle Patricia K. , Peck Ronald , Mukhopadhyay Pralay , Orsini Lucinda , Safikhani Shima , Bell Jill A. , Hortobagyi Gabriel , Roche Henri , Conte Pierfranco , Revicki Dennis A.
Published: May 2011

BACKGROUND:

Combination therapy with ixabepilone and capecitabine (cape) is approved for use in patients with locally advanced/metastatic breast cancer that is resistant to treatment with anthracyclines or taxanes. The current study evaluated the trade‐off between quality and quantity of life using quality‐adjusted time without symptoms or toxicity (Q‐TWiST) outcomes.

METHODS:

Within the trial, 752 women were randomly assigned to receive either the combination of ixabepilone and cape (once every 21 days) or cape alone (on days 1‐14). The area under the survival curve was partitioned into 3 health states: toxicity (TOX), time without symptoms of disease progression or toxicity, and recurrence (relapse [REL]). The mean time in each health state was weighted by a range of utilities and summed to estimate quality‐adjusted survival (QAS). Patient‐reported outcomes were also evaluated using the Functional Assessment of Cancer Therapy (FACT)‐Breast Symptom Index (FBSI).

RESULTS:

A statistically significant difference between groups with regard to change from baseline FBSI scores favoring the cape group was observed (P = .0002), but no differences were observed after adjusting for deaths in the analysis. All combinations of utilities for REL and TOX resulted in an observed difference in QAS favoring combination therapy. Differences were found to be statistically significant for comparisons, with higher tolerance for TOX. QAS was found to be greater for the combination therapy group (42.2 weeks vs 38.4 weeks), assuming the base case scenario of utility equal to 0.5 for both TOX and REL (P = .0227).

CONCLUSIONS:

The Q‐TWiST analysis supports a positive benefit‐risk ratio for the combination of ixabepilone plus cape in patients with advanced/metastatic breast cancer that is refractory to anthracyclines and taxanes versus cape alone, despite the potential for added toxicities with combination therapy. Cancer 2011;. © 2011 American Cancer Society.
Finding frequent items in parallel
Authors: Cafaro Massimo , Tempesta Piergiulio
Published: May 2011

We present a deterministic parallel algorithm for thek‐majority problem, that can be used to find in parallel frequent items, i.e. those whose multiplicity is greater than a given threshold, and is therefore useful to process iceberg queries and in many other different contexts of applied mathematics and information theory. The algorithm can be used both in the online (stream) context and in the offline setting, the difference being that in the former case we are restricted to a single scan of the input elements, so that verifying the frequent items that have been determined is not allowed (e.g. network traffic streams passing through internet routers), while in the latter a parallel scan of the input can be used to determine the actualk‐majority elements. To the best of our knowledge, this is the first parallel algorithm solving the proposed problem. Copyright © 2011 John Wiley & Sons, Ltd.
Morphology‐Tailored Synthesis of PbSe Nanocrystals and Thin Films from Bis[N,N‐diisobutyl‐N′‐(4‐nitrobenzoyl)selenoureato]lead(II)
Authors: Akhtar Javeed , Malik Mohammad A. , Stubbs Stuart K. , O'Brien Paul , Helliwell Madeleine , Binks David J.
Published: May 2011

The ligand N,N‐diisobutyl‐N′‐(4‐nitrobenzoyl)selenourea (4‐NO2‐C6H4CONHCSeNiBu2) (1) and its complex {bis[N,N‐diisobutyl‐N′‐(4‐nitrobenzoyl)selenoureato]lead(II)} [(4‐NO2‐C6H4CONHCSeNiBu2)PbII] (2) have been synthesized, and their structures determined by single‐crystal X‐ray methods. Compound 2 was employed as a single‐source precursor (SSP) for the deposition of PbSe thin films by aerosol‐assisted chemical vapor deposition (AACVD) in the temperature range 250–500 °C on glass substrates. The films obtained at low temperature consist of globular‐shaped crystallites, whereas at higher temperature (ca. 500 °C) wirelike morphologies are dominant. PbSe nanocrystals were also prepared from compound 2 by solution thermolysis at 200–250 °C. Photoluminescence (PL) life time measurements based on the time‐correlated single‐photon‐counting (TCSPC) technique showed significantly faster PL decay in as‐prepared PbSe nanocrystals relative to previous reports. The purity and elemental composition of the as‐deposited PbSe thin films and nanocrystals were determined by energy‐dispersive X‐ray analysis (EDX).
[Ni(en)3][InSbS4]: A One‐Dimensional Polymeric Indium Thioantimonate with a Polar Structure
Authors: Feng Mei‐Ling , Li Pei‐Xin , Du Ke‐Zhao , Huang Xiao‐Ying
Published: May 2011

A polar indium thioantimonate, namely [Ni(en)3][InSbS4] (1) (en = ethylenediamine), has been synthesized under solvothermal conditions. Its structure features a left‐handed helical anionic chain of [InSbS4]n2n– moieties built upon trinuclear heterometallic clusters of {In2SbS8} as secondary building units. The [Ni(en)3]2+ cations, acting as structure directors and charge balancing agents, are located among the chains and form extensive N–H···S and C–H···S hydrogen bonds with the S atoms of the anionic chains. The thermal stability, optical and ferroelectric properties, as well as theoretical band structure and density of states (DOS) have been studied.
Synergistic action between Caryocar coriaceum Wittm. fixed oil with aminoglycosides in vitro
Authors: Saraiva Rogério A. , Matias Edinardo F. F. , Coutinho Henrique D. M. , Costa José G. M. , Souza Heloísa Helena F. , Fernandes Cícera Norma , Rocha João B. T. , Menezes Irwin R. A.
Published: May 2011

The oil obtained from the Caryocar coriaceum Wittm. (pequi) fruit pulp (C. coriaceum fixed oil – CCFO), rich in fatty acids, has been secularly employed by traditional medicine in the treatment of respiratory affections, skin inflammation, and wounds. These observations encouraged us to investigate the antimicrobial activity of CCFO and to investigate its effect in combination with aminoglycosides. The minimum inhibitory concentration (MIC) of CCFO alone and associated with aminoglycosides against Escherichia coli and Staphylococcus aureus strains were determined using microdilution assay. CCFO alone had a MIC of 512 µg/mL against E. coli and S. aureus resistant strains. Combining the CCFO with aminoglycosides reduced the MIC of aminoglycosides against the resistant strains of E. coli and S. aureus. The results obtained indicate that CCFO displays a significant synergistic antibiotic effect when combined with aminoglycosides, demonstrating that the oil constituents (fatty acids) may act as potentiators of the antibiotic activity of aminoglycosides. These properties make CCFO oil an interesting alternative as a remedy or nutraceutical against multiresistant bacteria, preventing the development of resistance by these microorganisms.

Practical applications: This article demonstrates the capacity of the C. coriaceum oil to enhance the antibiotic activity of aminoglycosides. This activity could represent a new way to combat the growing bacterial resistance to antibiotics, an important problem of public health.
Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process
Authors: Nishimi Tomonori , Kamachi Takashi , Kato Kenji , Kato Tomio , Yoshizawa Kazunari
Published: May 2011

Hydrogen peroxide is produced from hydrogen gas and air in industry by using the anthraquinone process. The mechanism for the production of hydrogen peroxide in this process is studied by using DFT calculations and reaction rate measurements. A hydrogen atom of anthrahydroquinone (AHQ) is directly abstracted by triplet dioxygen to produce a hydroperoxide radical (HOO·) and a 10‐hydroxy‐9‐anthroxyl radical (AQH·), followed by subsequent hydrogen atom abstraction that leads to the formation of hydrogen peroxide and anthraquinone (AQ). Hydrogen atom abstraction was found to be the rate‐determining step in this process. Tetrahydroanthrahydroquinone (THAHQ) is also used in this process in a similar way to AHQ, but a higher activation energy is required for the rate‐determining step when THAHQ is used, which would lead to a 25‐fold rate deacceleration compared with AHQ at 27 °C. The reactivities of AHQ and THAHQ are not significantly influenced by effects of side alkyl chain that is used in the industrial process for increasing the solubility of AHQ and AQ in working solution. The relative reaction rate of AHQ and THAHQ is measured under laboratory conditions. The computational results are consistent with an observed lower rate of the oxidation process of THAHQ.
Fine Modification of Salen Ligands – Effects on the Salen–Ti‐Catalyzed Asymmetric Cyanosilylation of Aldehydes
Authors: Lv Chengwei , Cheng Qigan , Xu Daqian , Wang Shoufeng , Xia Chungu , Sun Wei
Published: May 2011

New bifunctional N‐oxide salen–TiIV complexes and a pyrrolidine salen–TiIV complex in combination with achiral N‐oxide were developed and applied to the asymmetric addition of trimethylsilyl cyanide to aldehydes. Notably, both enantiomers of trimethylsilyl ethers of cyanohydrins could be easily prepared by modifying the catalysts employed in this reaction, which are based on the same chiral diamine collar derived from L‐tartaric acid. The products were obtained generally with moderate to good enantiomeric excesses and excellent yields by using relatively low catalyst loadings and only 1.05 equivalents of trimethylsilylcyanide (TMSCN).
Public but not private ego threat triggers aggression in narcissists
Authors: Ferriday Chelsea , Vartanian Oshin , Mandel David R.
Published: May 2011

One line of research indicates that people are more aggressive when they are insulted publicly rather than privately, whereas another indicates that subclinical narcissism predicts aggression. Drawing on these lines of research, we predicted that aggression would be increased among participants who scored higher on narcissism (as opposed to lower), received negative (as opposed to positive) self‐relevant feedback, and did so in public (as opposed to private). The findings supported that prediction and further confirmed that narcissism was only predictive of aggression in the negative‐public condition. The findings thus indicate that aggression is influenced by the interaction of situational and dispositional factors. Copyright © 2011 Crown in the right of Canada. Published by John Wiley & Sons, Ltd.
Porphyrin Nanorods Modified Glassy Carbon Electrode for the Electrocatalysis of Dioxygen, Methanol and Hydrazine
Authors: C.George Reama , Mugadza Tawanda , Khene Samson , Egharevba Gabriel O. , Nyokong Tebello
Published: May 2011

Porphyrin nanorods (PNR) were prepared by ionic self‐assembly of two oppositely charged porphyrin molecules consisting of free base meso‐tetraphenylsulfonate porphyrin (H4TPPS42−) and meso‐tetra(N‐methyl‐4‐pyridyl) porphyrin (MTMePyP4+M=Sn, Mn, In, Co). These consist of H4TPPS42−SnTMePyP4+, H4TPPS42−CoTMePyP4+, H4TPPS42−InTMePyP4+ and H4TPPS42−MnTMePyP4+ porphyrin nanorods. The absorption spectra and transmission electron microscopic (TEM) images of these structures were obtained. These porphyrin nanostructures were used to modify a glassy carbon electrode for the electrocatalytic reduction of oxygen, and the oxidation of hydrazine and methanol at low pH. The cyclic voltammogram of PNR‐modified GCE in pH 2 buffer solution has five irreversible processes, two distinct reduction processes and three oxidation processes. The porphyrin nanorods modified GCE produce good responses especially towards oxygen reduction at −0.50 V vs. Ag|AgCl (3 M KCl). The process of electrocatalytic oxidation of methanol using PNR‐modified GCE begins at 0.71 V vs. Ag|AgCl (3 M KCl). The electrochemical oxidation of hydrazine began at around 0.36 V on H4TPPS42−SnTMePyP4+ modified GCE. The GCE modified with H4TPPS42−CoTMePyP4+ H4TPPS42−InTMePyP4+ and H4TPPS42−MnTMePyP4+ porphyrin nanorods began oxidizing hydrazine at 0.54 V, 0.59 V and 0.56 V, respectively.
Maximum likelihood estimation of the dynamic coregionalization model with heterotopic data
Authors: Fassò Alessandro , Finazzi Francesco
Published: May 2011

The information content of multivariable spatio‐temporal data depends on the underlying spatial sampling scheme. The most informative case is represented by the isotopic configuration where all variables are measured at all sites. The opposite case is the completely heterotopic case where different variables are observed only at different locations. A well known approach to multivariate spatio‐temporal modelling is based on the linear coregionalization model (LCM).

In this paper, the maximum likelihood estimation of the heterotopic spatio‐temporal model with spatial LCM components and temporal dynamics is developed. In particular, the computation of the estimates is based on the EM algorithm and two solutions are proposed: one is based on the more cumbersome exact maximization of the a posteriori expected log likelihood and the other is an approximate closed‐form solution. Their properties are assessed in terms of bias and efficiency through an example of air quality dinamic mapping using satellite data and a Monte Carlo simulation campaign based on a large data set. Copyright © 2011 John Wiley & Sons, Ltd.
A computational finite‐element program for hybrid simulation
Authors: Saouma Victor , Kang Dae‐Hung , Haussmann Gary
Published: May 2011

The essence of real time hybrid simulation (RTHS) is the reliance on a physical test (virtual finite element) in support of a numerical simulation, which is unable to properly simulate it numerically. Hence, the computational support for a hybrid simulation is of paramount importance, and one with anything less than a state of the art computational support may defeat the purpose of such an endeavor. A critical, yet often ignored, component of RTHS is precisely the computational engine, which unfortunately has been a bottleneck for realistic studies. Most researches have focused on either the control or on the communication (mostly in distributed, non‐real time hybrid simulation) leaving the third leg of RTHS (computation) ignored and limited to the simulation of simple models (small number of degrees of freedom and limited nonlinearities). This paper details the development of a specialized software written explicitly to perform, single site, hybrid simulation ranging from pseudo‐dynamic to hard real time ones. Solution strategy, implementation details, and actual applications are reported. Copyright © 2011 John Wiley & Sons, Ltd.
Evaluation of alginate dialdehyde cross‐linked gelatin hydrogel as a biodegradable sealant for polyester vascular graft
Authors: Manju Saraswathy , Muraleedharan Chirathodi Vayalappil , Rajeev Adathala , Jayakrishnan Attipettah , Joseph Roy
Published: May 2011

Vascular grafts are devices intended to replace compromised arteries in the body and grafts made of polyethylene terephthalate (PET) fabric have been used mainly for synthetic grafting procedures involving medium to large diameter vascular grafts. Though porosity of the graft permits tissue in‐growth, it would lead to bleeding through the graft walls immediately after implantation. So it is essential to seal the pores either by preclotting with patient's own blood or by other sealing materials prior to implantation in order to prevent blood leakage through the graft wall. Biodegradable hydrogel materials are ideal candidates for this purpose. Apart from sealing the pores, they offer biocompatible and low‐thrombogenic surfaces when coated on vascular graft. In the present study, a biodegradable hydrogel, derived from oxidized alginate and gelatin, has been deposited on PET grafts by dip coating and were characterized for its efficacy on sealing the pores of the graft. Water permeability in the static and pulsatile conditions, burst strength, in vitro cell culture cytotoxicity, hemocompatibility, and endothelial cell adhesion and proliferation of the coated grafts were investigated. Results showed that the alginate dialdehyde cross‐linked gelatin hydrogel was nontoxic, hemocompatible, and was efficient in sealing the pores of the graft. Blood perfusion study showed that when hydrogel‐coated grafts were exposed to blood for 30 min, they showed little affinity toward platelets or leukocytes. Hemolytic potential of PET was significantly reduced when it was coated with hydrogel. Improved adhesion and proliferation of endothelial cells were observed when PET grafts were coated with hydrogel. Results also showed that coating with hydrogel did not affect the burst strength of the PET graft. © 2011 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2011.
Cooperative DNA and histone binding by Uhrf2 links the two major repressive epigenetic pathways
Authors: Pichler Garwin , Wolf Patricia , Schmidt Christine S. , Meilinger Daniela , Schneider Katrin , Frauer Carina , Fellinger Karin , Rottach Andrea , Leonhardt Heinrich
Published: May 2011

Gene expression is regulated by DNA as well as histone modifications but the crosstalk and mechanistic link between these epigenetic signals are still poorly understood. Here we investigate the multi‐domain protein Uhrf2 that is similar to Uhrf1, an essential cofactor of maintenance DNA methylation. Binding assays demonstrate a cooperative interplay of Uhrf2 domains that induces preference for hemimethylated DNA, the substrate of maintenance methylation, and enhances binding to H3K9me3 heterochromatin marks. FRAP analyses revealed that localization and binding dynamics of Uhrf2 in vivo require an intact tandem Tudor domain and depend on H3K9 trimethylation but not on DNA methylation. Besides the cooperative DNA and histone binding that is characteristic for Uhrf2, we also found an opposite expression pattern of uhrf1 and uhrf2 during differentiation. While uhrf1 is mainly expressed in pluripotent stem cells, uhrf2 is upregulated during differentiation and highly expressed in differentiated mouse tissues. Ectopic expression of Uhrf2 in uhrf1−/− embryonic stem cells did not restore DNA methylation at major satellites indicating functional differences. We propose that the cooperative interplay of Uhrf2 domains may contribute to a tighter epigenetic control of gene expression in differentiated cells. J. Cell. Biochem. 112: 2585–2593, 2011. © 2011 Wiley‐Liss, Inc.
Apolipoprotein A‐I mimetic peptide L‐4F prevents myocardial and coronary dysfunction in diabetic mice
Authors: Vecoli C. , Cao J. , Neglia D. , Inoue K. , Sodhi K. , Vanella L. , Gabrielson K.K. , Bedja D. , Paolocci N. , L'Abbate A. , Abraham N.G.
Published: May 2011

Diabetes is a major health problem associated with adverse cardiovascular outcomes. The apolipoprotein A‐I mimetic peptide L‐4F is a putative anti‐diabetic drug, has antioxidant and anti‐inflammatory proprieties and improves endothelial function. In obese mice L‐4F increases adiponectin levels, improving insulin sensitivity, and reducing visceral adiposity. We hypothesized that the pleiotropic actions of L‐4F can prevent heart and coronary dysfunction in a mouse model of genetically induced Type II diabetes. We treated db/db mice with either L‐4F or vehicle for 8 weeks. Trans‐thoracic echocardiography was performed; thereafter, isolated hearts were subjected to ischemia/reperfusion (IR). Glucose, insulin, adiponectin, and pro‐inflammatory cytokines (IL‐1β, TNF‐α, MCP‐1) were measured in plasma and HO‐1, pAMPK, peNOS, iNOS, adiponectin, and superoxide in cardiac tissue. In db/db mice L‐4F decreased accumulation of subcutaneous and total fat, and increased insulin sensitivity and adiponectin levels while lowering inflammatory cytokines (P < 0.05). L‐4F normalized in vivo left ventricular (LV) function of db/db mice, increasing (P < 0.05) fractional shortening and decreasing (P < 0.05) LV dimensions. In I/R experiments, L‐4F prevented coronary microvascular resistance from increasing and LV function from deteriorating in the db/db mice. These changes were associated with increased cardiac expression of HO‐1, pAMPK, peNOS, and adiponectin and decreased levels of superoxide and iNOS (P < 0.01). In the present study we showed that L‐4F prevented myocardial and coronary functional abnormalities in db/db mice. These effects were associated with stimulation of HO‐1 resulting in increased levels of anti‐inflammatory, anti‐oxidative, and vasodilatatory action through a mechanism involving increased levels of adiponectin, pAMPK, and peNOS. J. Cell. Biochem. 112: 2616–2626, 2011. © 2011 Wiley‐Liss, Inc.
Retraction: Genistein protects genioglossus myocyte against hypoxia‐induced injury through PI3K‐Akt and ERK MAPK pathways
Authors: Ding Wanghui , Liu Yuehua
Published: May 2011

Retraction:

The following article from Journal of Cellular Biochemistry, Genistein protects genioglossus myocyte against hypoxia‐induced injury through PI3K‐Akt and ERK MAPK pathways by Wanghui Ding and Yuehua Liu, posted online on May 19, 2011 in Wiley Online Library (onlinelibrary.wiley.com), has been retracted by agreement between the authors, the journal Editor in Chief, Dr. Gary S. Stein and Wiley‐Liss, Inc. The retraction has been made as authorization to publish was not granted by one of the funding bodies. J. Cell. Biochem. 113: 1809–1809, 2012. © 2012 Wiley Periodicals, Inc.
Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double‐hybrid functionals in conjunction with correlation consistent basis sets
Authors: Laury Marie L. , Boesch Scott E. , Haken Ian , Sinha Pankaj , Wheeler Ralph A. , Wilson Angela K.
Published: May 2011

Scale factors for (a) low (<1000 cm−1) and high harmonic vibrational frequencies, (b) thermal contributions to enthalpy and entropy, and (c) zero‐point vibrational energies have been determined for five hybrid functionals (B3P86, B3PW91, PBE1PBE, BH&HLYP, MPW1K), five pure functionals (BLYP, BPW91, PBEPBE, HCTH93, and BP86), four hybrid meta functionals (M05, M05‐2X, M06, and M06‐2X) and one double‐hybrid functional (B2GP‐PLYP) in combination with the correlation consistent basis sets [cc‐pVnZ and aug‐cc‐pVnZ, n = D(2),T(3),Q(4)]. Calculations for vibrational frequencies were carried out on 41 organic molecules and an additional set of 22 small molecules was used for the zero‐point vibrational energy scale factors. Before scaling, approximately 25% of the calculated frequencies were within 3% of experimental frequencies. Upon application of the derived scale factors, nearly 90% of the calculated frequencies deviated less than 3% from the experimental frequencies for all of the functionals when the augmented correlation consistent basis sets were used. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
On the applicability of cluster models to study the chemical reactivity of carbon nanotubes
Authors: Denis Pablo A. , Iribarne Federico
Published: May 2011

We have performed a comparative study on the reactivity of metallic and semiconducting nanotubes using infinite and finite models. Infinite models were created using periodic boundary conditions while finite ones were constructed by means of hydrogen terminated nanotubes sections. Cluster models systematically underestimate the reactivity of metallic single wall carbon nanotube (SWCNT)s. We have confirmed that metallic nanotubes are more reactive than semiconducting species, in disagreement with previous works. The differences can be attributed to the presence of an instability in the singlet ground state of the wavefunction corresponding to semiconducting nanotubes clusters. When lower electronic states of the pristine cluster are considered, semiconducting nanotubes become less reactive as compared with metallic SWCNTs. Particularly, if an antiferromagnetic solution is considered for the semiconducting (10,0) SWCNT cluster, it becomes less reactive than the (5,5) SWCNT, as observed for infinite models. Because semiconducting nanotubes are less reactive than metallic counterparts, their reaction energies converge faster to the values observed for graphene. For a 1.6‐nm diameter semiconducting nanotube, the addition energy is comparable with graphene. Thus, semiconducting nanotubes with diameters larger than 1.6 nm are going to be as reactive as graphene and the effects of curvature will be unimportant. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
He molecular ion in a strong time‐dependent magnetic field: A current‐density functional study
Authors: Vikas
Published: May 2011

The He molecular ion exposed to a strong ultrashort time‐dependent (TD) magnetic field of the order of 109 G is investigated through a quantum fluid dynamics (QFD) and current‐density functional theory (CDFT) based approach using vector exchange‐correlation (XC) potential and energy density functional that depend not only on the electronic charge‐density but also on the current density. The TD‐QFD‐CDFT computations are performed in a parallel internuclear‐axis and magnetic field‐axis configuration at the field‐free equilibrium internuclear separation R = 1.3 au with the field‐strength varying between 0 and 1011 G. The TD behavior of the exchange‐ and correlation energy of the He is analyzed and compared with that obtained using a [B‐TD‐QFD‐density functional theory (DFT)] approach based on the conventional TD‐DFT under similar computational constraints but using only scalar XC potential and energy density functional dependent on the electronic charge‐density alone. The CDFT based approach yields TD exchange‐ and correlation energy and TD electronic charge‐density significantly different from that obtained using the conventional TD‐DFT based approach, particularly, at typical magnetic field strengths and during a typical time period of the TD field. This peculiar behavior of the CDFT‐based approach is traced to the TD current‐density dependent vector XC potential, which can induce nonadiabatic effects causing retardation of the oscillating electronic charge density. Such dissipative electron dynamics of the He molecular ion is elucidated by treating electronic charge density as an electron‐“fluid” in the terminology of QFD. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry‐adapted cluster/configuration interaction methodology
Authors: Farrokhpour Hossein , Fathi Fariman
Published: May 2011

UV photoelectron spectra of hypoxanthine, xanthine, and caffeine, up to 20 eV, were calculated and compared with the experimental spectra reported in literature. The calculations were performed using a novel version of the quantum mechanical symmetry‐adapted cluster/configuration interaction (SAC‐CI) method termed, direct SAC‐CI. The Duning/Huzinaga valance double‐zeta D95+(d,p) Gaussian basis set was also employed with this method. The ionization energies and intensities were calculated, and the corresponding spectral bands were assigned. Natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The calculated ionization energies and intensities reasonably produced the experimental photoelectron spectra. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Theoretical study on the ring‐opening isomerization reaction mechanism of the ring isomers of N8H8
Authors: Wu Han‐Ying , Cai Wan‐Fei , Li Lai‐Cai , Tian An‐Min , Wong Ning‐Bew
Published: May 2011

Ring‐opening isomerization from ring‐shaped isomers to chain‐shaped isomers of N8H8 has been studied by a density function B3LYP method at 6‐311++G** level. 20 ring‐shaped isomers have been found to be able to transform into chain‐shaped isomers, with 20 possible transition states got by ring‐opening structure optimization. Furthermore, the ring‐openings have been found in the longer NN single bond by analyzing the length change of NN bond of ring‐shaped isomers in ring‐opening processes. In addition, with the activation energies in ring‐opening processes, the differences of the activation energies in isomerization between the isomers have been found according to the classification of rings. The activation energies in ring‐opening isomerization of six‐membered ring‐shaped isomers are higher than that of the four‐membered ring‐shaped isomers. It indicates that six‐membered ring‐shaped isomers difficult in ring‐opening in the isomerization are the steadiest ring‐shaped isomers of N8H8 while four‐membered ring‐shaped isomers easy in ring‐opening are the most unstable. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Accurate assessment of the strain energy in a protein‐bound drug using QM/MM X‐ray refinement and converged quantum chemistry
Authors: Fu Zheng , Li Xue , Merz Kenneth M.
Published: May 2011

An ongoing question regarding the energetics of protein‐ligand binding has been; what is the strain energy that a ligand pays (if any) when binding to its protein target? The traditional method to estimate strain energy uses force fields to calculate the energy difference between the ligand bound conformation and its nearest local minimum/global minimum on the gas‐phase or aqueous phase potential energy surface. This makes the implicit assumption that the underlying force field as well as the reference crystal structure is accurate. Herein, we use ibuprofen as a test case and compare MMFF and ab initio QM methods to identify the local and global minimum conformations. Nine low energy conformations were identified with HF/6‐31G* geometry optimization in vacuo. We also obtained highly accurate relative energies for ibuprofen's conformational energy surface based on M06/aug‐cc‐pVXZ (X = D and T), MP2/aug‐cc‐pVXZ (X = D and T) and the MP2/CBS method (with and without solvent corrections). Moreover, we curate and re‐refine the ibuprofen‐protein complex (PDB 2BXG) using QM/MM X‐ray refinement approaches (HF/6‐31G* was the QM method and the MM model was the AMBER force field ff99sb), which were compared with the low energy conformers to calculate the strain energy. The result indicates that there was an 88% reduction in ibuprofen conformation strain using the QM/MM refined structure versus the original PDB ibuprofen conformations. Furthermore, our results indicate that, due to its inherent limitations in estimating electrostatic interactions, force fields are not suitable to gauge strain energy for charged drug molecules like ibuprofen. The present work offers a carefully validated conformational potential energy surface for a drug molecule as well as a reliable QM/MM re‐refined X‐ray structure that can be used to test current structure‐based drug design approaches. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Evaluating neurophylogenetic patterns in the larval nervous systems of brachiopods and their evolutionary significance to other bilaterian phyla
Authors: Santagata Scott
Published: May 2011

Recent structural analyses of invertebrate nervous systems have supported hypotheses stating that specific developmental and cytological aspects of larval and adult brains are conserved among bilaterian animals. Opposing views argue that structural similarities in larval nervous systems may be the result of convergent evolution and that the developmental diversity of adult brains is more indicative of several independent origins. Here, I use various cytological probes, confocal microscopy, and reconstruction techniques to investigate the cellular diversity within the larval nervous systems of Glottidia pyramidata and Terebratalia transversa (Brachiopoda). Neuronal cell types are compared among the rhynchonelliform, linguliform, and craniiform brachiopods as well as the phoronids. Although the respective larval types of the previously mentioned systematic groups clearly diverge in the neuroarchitecture of their larval apical organs (and nervous systems in general), a ground plan is proposed based on shared, centrally‐located, peptidergic neuronal cell types that can be compared with similar cell types in other lophotrochozoan phyla (bryozoans and spiralians). Assessing hierarchal levels of homology within and among the nervous systems of morphologically disparate phyla is challenging in that many phyla share early developmental signals that induce the specification of the neural ectoderm, clouding our ability to discern divergent larval and juvenile brain structure. Solving these problems will require a combined effort involving both traditional and more recent cytological techniques with a diversity of molecular probes that will better map the neuronal complexity of diverse invertebrate nervous systems. J. Morphol., 2011. © 2011 Wiley‐Liss, Inc.