bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts
Authors: Sutton Catherine C. R. , da Silva Gabriel , Franks George V. 
Published: March 2015

AbstractA widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal‐carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate CO bond lengths and O‐C‐O angle.
Ordered Microporous Layered Lanthanide 1,3,5‐Benzenetriphosphonates Pillared with Cationic Organic Molecules
Authors: Araki Takahiro , Kondo Atsushi , Maeda Kazuyuki 
Published: March 2015

AbstractNovel isomorphous pillared‐layer‐type crystalline lanthanide 1,3,5‐benzenetriphosphonates were prepared with bpy and dbo as organic pillars (LnBP‐bpy and LnBP‐dbo; Ln: Ce, Pr, and Nd). Ab initio crystal structure solution using synchrotron X‐ray powder diffraction data revealed that the organic pillars do not exist as neutral coordinating ligands but as cationic molecules. Especially the LnBP‐dbo phases have ordered interlayer space filled with water molecules between the dbo pillars, and the interlayer water is successfully removed by heating under vacuum with slightly distorted but basically retained pillared layer structures. Microporosity of the materials is confirmed by adsorption of nitrogen, carbon dioxide, and hydrogen gases. Such microporous layered metal phosphonates pillared with cationic molecules should be unprecedented and should offer new strategies to design ordered microporous materials.
CdTe‐paper‐based Visual Sensor for Detecting Methyl Viologen
Authors: Su Yingchun , Ma Shenghua , Jiang Kunpeng , Han Xiaojun 
Published: March 2015

AbstractThis study developed a method on detecting methyl viologen (paraquat) using a CdTe‐paper‐based visual sensor. The CdTe Qdots were immobilized on the paper using glycerin. The volume percentages of CdTe in glycerin were optimized to be 50%. The sensing principle is that the methyl viologen quenches the fluorescence intensity of CdTe Qdots in a concentration dependent manner. The sensor is linearly response to the logarithm concentration of the methyl viologen in the range from 0.39 µmol/L to 3.89 mmol/L with a detection limit of 0.16 µmol/L and the correlation coefficient R2 of 0.99. Three parallel experiments at the methyl viologen concentration of 38.89 µmol/L give a relative error of 2.45%, which indicates a good reproducibility. The sensor is not disturbed by other pestisides including omethoate, anilofos, machete and glyphosate isopropylamine salt. The advantages of this sensor are disposable, stable, convenient, and easy to operate.
Fluorescent Recognition of Small Organic Molecules Based on Supramolecular Aggregation/Deaggregation of Planar Cu(II) Coordination Complex
Authors: Hao Liang , Zhang Tong , Chang Ge , Li Hui 
Published: March 2015

AbstractA Cu(II) coordination complex (1) with Schiff ligand derived from diaminomaleonitrile was synthesized and characterized, in which the ligand is rigid, planar and conjugated. The complex 1 displays an interesting fluorescent property relative to solvents which can be turned‐on by CH2Cl2 and CHCl3 solvent molecules. The mechanism of this selective fluorescence emission has been studied based on the crystal structure and the spectrum analysis. The tuning on and off fluorescence of complex 1 can be controlled by the process of supramolecular aggregation/deaggregation in different solvents.
Naphthalene Diimide Templated Synthesis of Pillar[6]arenes
Authors: Ke Hua , Jiao Chen , Qian Yu‐Heng , Lin Mei‐Jin , Chen Jian‐Zhong 
Published: March 2015

AbstractA facile method for the selective synthesis of pillar[6]arenes has been developed. Due to a strong electron donor‐acceptor interaction between the electron‐deficient naphthalene diimide and a precursor for the pillararene, 1,4‐diisobutoxy‐2,5‐bis(methoxymethyl) benzene, naphthalene diimide has been demonstrated to act as a template for selective synthesis of pillar[6]arene in a modest yield (30%).
Aggregation Control of Hemicyanine Fluorescent Dye by Using of Cucurbit[7]uril and Pillar[6]arene
Authors: Cao Meijiao , Hu Fang , Han Xie , Zhang Yufeng , Wu Di , Liu Sheng Hua , Yin Jun 
Published: March 2015

AbstractThe aggregation of cyanine‐based fluorescent dyes easily results in the fluorescence quenching, which limits the applications in biological science and materials science. So developing an efficient method to adjust the aggregation of cyanine dyes is very significant. In this work, we employ two different macrocyclic hosts pillar[6]arene (DEP[6]) and cucurbit[7]uril (CB[7]) to investigate their effects towards fluorescence spectra of dye 1. The result indicates that both of them can disrupt the aggregation of dye 1, resulting in the enhancement of its fluorescence intensity. Interestingly, investigation on the corresponding titration experiments of 1H NMR and density functional theory calculations shows that CB[7] and DEP[6] play different roles in the process of disaggregation.
Synthesis of Copillar[5]arenes and Their Host‐Guest Complexation with Two Types of Guests
Authors: Huang Hongfei , Liu Luzhi , Duan Wengui , Huang Yan , Lin Guishan 
Published: March 2015

AbstractA series of novel copillar[5]arenes 1a–1f containing different substituents were synthesized. And their complexation with two types of guests was investigated. For symmetrical guests, 1,4‐dibromobutane (DBB) could thread in the cavity of copillar[5]arenes to form inclusion complexes. But for the unsymmetrical guests, copillar[5]arene 1f bearing 4‐(naphthalen‐1‐yloxy)butoxy could not complex with sec‐butyl iodide (SBI) and sec‐butyl bromide (SBB) at all, while 1f showed weak interaction with sec‐butylamine·HCl (SBA) outside the cavity. These results indicated that the modified group of copillar[5]arene and the symmetry of guest played an important role in the complexation model and selectivity.
Synthesis of Pillar[n]arene[5−n]quinines via Partial Oxidation of Pillar[5]arene
Authors: Xie Changdong , Hu Weibo , Hu Wenjing , Liu Yahu A. , Huo Jichuan , Li Jiusheng , Jiang Biao , Wen Ke 
Published: March 2015

AbstractAn improved partial oxidation of 1,4‐dimethoxypillar[5]arene (DMP[5]) was described, through which selected pillar[n]arene[5−n]quinones, such as pillar[4]arene[1]quinone, pillar[3]arene[2]quinone, pillar[2]arene[3]quinone and pillar[1]arene[4]quinone, were synthesized by manipulating the ratio of oxidative reagent (NH4)2[Ce(NO3)6] to DMP[5].
Effect of Nitrogen and Fluorine Co‐substitution on the Structure and Magnetic Properties of Cr2O3
Authors: Pan Jaysree , Waghmare Umesh V. , Kumar Nitesh , Ehi‐Eromosele C. O. , Rao C. N. R. 
Published: March 2015

AbstractFirst‐principles density functional calculations were carried out to determine the structure as well as electronic and magnetic properties of N and F co‐substituted Cr2O3. The formation of strong CrN bonds upon substitution of oxygen with nitrogen leads to large distortions in the local structure and changes in magnetic moments, which are partly compensated by co‐substitution with fluorine. The effects of spin–orbit coupling are relatively weak, but its combination with local structural distortions gives rise to canting of spins and an overall magnetic moment in N, F co‐substituted Cr2O3. Experimentally, we observe spin canting in N, F co‐substituted Cr2O3 with considerable enhancement in the coercive field at low temperatures.
Dual‐axis hormonal covariation in adolescence and the moderating influence of prior trauma and aversive maternal parenting
Authors: Simmons Julian G. , Byrne Michelle L. , Schwartz Orli S. , Whittle Sarah L. , Sheeber Lisa , Kaess Michael , Youssef George J. , Allen Nicholas B. 
Published: March 2015

ABSTRACTAdversity early in life can disrupt the functioning of the hypothalamic‐pituitary‐adrenal and hypothalamic‐pituitary‐gonadal axes and increase risk for negative health outcomes. The interplay between these axes and the environment is complex, and understanding needs to be advanced by the investigation of the multiple hormonal relationships underlying these processes. The current study examined basal hormonal associations between morning levels of cortisol, testosterone, and dehydroepiandrosterone in a cohort of adolescents (mean age 15.56 years). The moderating influence of childhood adversity was also examined, as indexed by self‐reported trauma (at mean age 14.91), and observed maternal aggressive parenting (at mean age 12.41). Between‐person regressions revealed significant associations between hormones that were moderated by both measures of adversity. In females, all hormones positively covaried, but also interacted with adversity, such that positive covariation was typically only present when levels of trauma and/or aggressive parenting were low. In males, hormonal associations and interactions were less evident; however, interactions were detected for cortisol‐testosterone — positively covarying at high levels of aggressive parenting but negatively covarying at low levels — and DHEA‐cortisol — similarly positively covarying at high levels of parental aggression. These results demonstrate associations between adrenal and gonadal hormones and the moderating role of adversity, which is likely driven by feedback mechanisms, or cross‐talk, between the axes. These findings suggest that hormonal changes may be the pathway through which early life adversity alters physiology and increases health risks, but does so differentially in the sexes; however further study is necessary to establish causation. © 2015 Wiley Periodicals, Inc. Dev Psychobiol 57: 670–687, 2015.
Evidence for Photochemical Linkage Isomerism of the Phenylazo Ligand in M(CO)2(N2Ph)(PPh3)2 Cations (M = Fe and Ru)
Authors: Thornley Wyatt A. , Bitterwolf Thomas E. 
Published: March 2015

AbstractFrozen‐matrix photolysis studies of M(CO)2(N2Ph)(PPh3)2 cations (M = Fe and Ru) have revealed end‐on/side‐on photochemical linkage isomerism of the phenylazo ligand. The previously reported solvent‐dependent vibrational bands of the Ru(CO)2(N2Ph)(PPh3)2 cation have now been identified as an equilibrium between the two linkage isomers. DFT calculations have been performed on the end‐on and side‐on isomers of the iron and ruthenium complexes.
Copper‐Catalyzed Direct Transformation of Secondary Allylic and Benzylic Alcohols into Azides and Amides: An Efficient Utility of Azide as a Nitrogen Source
Authors: Rokade Balaji V. , Gadde Karthik , Prabhu Kandikere Ramaiah 
Published: March 2015

AbstractA mild and convenient method for the synthesis of amides has been explored by using secondary alcohols, Cu(ClO4)2·6H2O as a catalyst, and trimethylsilyl azide (TMSN3) as a nitrogen source in the presence of 2,3‐dichloro‐5,6‐dicyano‐p‐benzoquinone (DDQ) at ambient temperature. This method has been successfully adapted to the preparation of azides directly from their corresponding alcohols and offers excellent chemoselectivity in the formation of ω‐halo azides and the azidation of allylic alcohols in the presence of a benzyl alcohol moiety. In addition, this strategy provides an opportunity to synthesize azides that can serve as precursors to β‐amino acids.
Reductive Cyclization and Petasis‐Like Reaction for the Synthesis of Functionalized γ‐Lactams
Authors: Wu Peng , Petersen Michael Åxman , Cohrt A. Emil , Petersen Rico , Clausen Mads H. , Nielsen Thomas E. 
Published: March 2015

AbstractAn efficient reductive cyclization strategy was employed for the synthesis of N‐substituted β,γ‐dihydroxy‐γ‐lactams. A subsequent Petasis‐like reaction (PLR) through nucleophilic additions of boronic acids to intermediate N‐acyliminium ions produced substituted γ‐lactams. Overall, the application of this protocol provides β,γ‐dihydroxy‐γ‐lactams and functionalized γ‐lactams with potential interest for synthetic and bioorganic chemistry.
Synthesis of Novel CuO Nanosheets with Porous Structure and Their Non‐Enzymatic Glucose Sensing Applications
Authors: Sun Fang , Zhu Ruihua , Jiang Hongwei , Huang Hailiang , Liu Peng , Zheng Youjin 
Published: March 2015

AbstractNovel CuO thin films composed of porous nanosheets were in situ formed on indium tin oxide (ITO) by a simple, low temperature solution method, and used as working electrodes to construct nonenzymatic glucose sensor after calcinations. Cyclic voltammetry revealed that the CuO/ITO electrode calcinated at 200 °C exhibited better electrocatalytic activity for glucose. For the amperometric glucose detection, such prepared electrode showed low operating potential of 0.35 V and high sensitivity of 2272.64 μA mM−1 cm−2. Moreover, the CuO/ITO electrode also showed good stability, reproducibility and high anti‐interference ability. Thus, it is a promising material for the development of non‐enzymatic glucose sensors.
Electroanalytical Method for Determining Pyrogallol in Biodiesel in the Presence of a Surfactant
Authors: Araujo Alessandra Silveira Antunes , Caramit Ricardo Pini , Oliveira Lincoln Carlos Silva , Ferreira Valdir Souza 
Published: March 2015

AbstractA sensitive, straightforward electroanalytical method for determining pyrogallol (PY) in biodiesel in the presence of a surfactant was developed using a voltammetric technique and screen‐printed electrodes. The influence of surfactant addition (sodium dodecyl sulfate (SDS), Triton X‐100 (TX‐100), cetyltrimethylammonium bromide (CTAB), tetrabutylammonium iodide (TBAI), tetrabutylammonium bromide (TBAB), or tetraethylammonium bromide (TEAB)) on the supporting electrolyte (0.04 mol L−1 BrittonRobinson buffer) was evaluated. Only CTAB significantly increased the oxidation peak current. Under optimal conditions, the method demonstrated linearity over the concentration range of 0.8–9.0×10−6 mol L−1, with limits of detection and quantification of 4.9×10−7 and 1.5×10−6 mol L−1, respectively. The results were satisfactory, relative to those obtained using high‐performance liquid chromatography (HPLC).
Electrochemical and Spectroelectrochemical Characterization of Graphene Electrodes Derived from Solution‐Based Exfoliation
Authors: Campos Hernández Tania , Fernández Blanco A. Cristina , Williams Aled T. , Velický Matěj , Patten Hollie V. , Colina Alvaro , Dryfe Robert A. W. 
Published: March 2015

AbstractSolution phase exfoliation of graphite to yield multilayer graphene is used to form transparent electrodes, when transferred to polymer substrates. The electrochemical performance of these electrodes is determined and their use as optically‐transparent electrodes for spectro‐electrochemical applications is described.
Influence of Low‐Dosage Hydrate Inhibitors on Methane Clathrate Hydrate Formation and Dissociation Kinetics
Authors: Kumar Asheesh , Sakpal Tushar , Kumar Rajnish 
Published: March 2015

AbstractThis work investigates the effect of low‐dosage hydrate inhibitors (LDHIs) on methane hydrate formation and dissociation. The hydrate inhibitors used in this study were the sodium salt of polyacrylic acid, a polysaccharide chitosan, and the linear sulfated polysaccharide i‐carrageenan; the inhibiting behavior of these additives were compared with that of the commonly used hydrate inhibitor polyvinylpyrrolidone for methane hydrate formation. A LDHI concentration of 1 wt % was found to increase the induction time relative to that at a LDHI concentration of 0.1 wt %. Chitosan was found to be better than the others in reducing nucleation and the growth rate of the hydrate at a concentration of 1 wt %. At a lower concentration of 0.1 wt %, nucleation inhibition was minimal, however, growth inhibition was significant. The effect of these inhibitors on the decomposition rate of the hydrate was also studied, and the decomposition kinetics at a constant driving force in excess of three‐phase equilibrium is reported.
Predictors and costs of readmissions at an academic head and neck surgery service
Authors: Dziegielewski Peter T. , Boyce Brian , Manning Amy , Agrawal Amit , Old Matthew , Ozer Enver , Teknos Theodoros N. 
Published: March 2015

ABSTRACTBackgroundHealth care metrics, such as readmission rates, are being scrutinized to improve quality and decrease cost of care. The purpose of this study was to determine the rate, predictors, and costs of 30‐day unplanned readmissions (30dURs) in patients who undergo head and neck surgery.MethodsAll patients undergoing head and neck surgery at the Ohio State University from July 1, 2011, to June 30, 2012, were retrospectively reviewed. Univariate and multivariate logistic regression analyses were performed to identify risk factors for 30dURs.Results\Six hundred seven patients underwent 660 operations. Forty‐eight cases (7.3%) had a 30dUR. Significant independent risk factors for readmissions included: coronary artery disease (odds ratio [OR] = 2.80; confidence interval [CI] = 1.3–5.9), chronic renal failure (OR = 3.56; CI = 1.5–8.5), not attending the preoperative clinic (OR = 2.74; CI = 1.2–6.3), length of stay (LOS) >5 days (OR = 3.19; CI = 1.6–6.5), and presence of a gastrostomy tube (OR = 2.75; CI = 1.3–5.8).The total cost of 30dURs was $1.68 million.ConclusionThe 30dURs in patients who undergo head and neck surgery can be low, but costly. Identifying patients at risk for 30dUR will help develop preventative strategies. © 2015 Wiley Periodicals, Inc. Head Neck 38: E502–E510, 2016
Domestic Technology Adoption: Comparison of Innovation Adoption Models and Moderators
Authors: Chen Nai‐Hua , Huang Stephen Chi‐Tsun 
Published: March 2015

AbstractDomestic technologies, such as assistant robots, have the potential to provide considerable assistance to families in societies with aging populations and increasing labor costs. This study intends 1) to test a series of innovation adoption theories to examine which models may better predict consumer behavioral intention toward the use of domestic technologies and 2) to examine whether lead‐usership and global identity predict intentions. With the floor cleaning robots as target products of the survey and employing a sample of 299 potential consumers in Taiwan, a rapidly aging society, this study finds: 1) the theory of planned behavior (TPB) model accounts for 55% of the variance and better predicts purchase intention than the technology acceptance model and the theory of reasoned action. 2) In the nested TPB model, the effects of usefulness and ease of use on intentions are fully mediated by attitude. 3) When including 2 additional constructs, global identity and lead‐usership, the explanatory power of the extended TPB model rises from 55% to 66%. 4) Lead‐usership moderates the link between attitude and intentions, that is, the stronger the lead‐usership the weaker the effect of attitude on intentions. 5) As lead‐usership and global identity are included in the model, the impact of perceived behavioral control vanishes. 6) Subjective norms moderate (weakening) the effect of attitude on adoption intentions; thus, word of mouth and peer pressure could be powerful communication tools to persuade follower consumers to adopt domestic technologies, such as family robots.
Quantitative and rapid estimations of human sub‐surface skin mass using ultra‐high‐resolution spectral domain optical coherence tomography
Authors: Kuo Wen‐Chuan , Kuo Yue‐Ming , Wen Su‐Ying 
Published: March 2015

Non‐invasive and quantitative estimations for the delineation of sub‐surface tumor margins could greatly aid in the early detection and monitoring of the morphological appearances of tumor growth, ensure complete tumor excision without the unnecessary sacrifice of healthy tissue, and facilitate post‐operative follow‐up for recurrence. In this study, a high‐speed, non‐invasive, and ultra‐high‐resolution spectral domain optical coherence tomography (UHR‐SDOCT) imaging platform was developed for the quantitative measurement of human sub‐surface skin mass. With a proposed robust, semi‐automatic analysis, the system can rapidly quantify lesion area and shape regularity by an en‐face‐oriented algorithm. Various sizes of nylon sutures embedded in pork skin were used first as a phantom to verify the accuracy of our algorithm, and then in vivo, feasibility was proven using benign human angiomas and pigmented nevi. Clinically, this is the first step towards an automated skin lesion measurement system.
In vivo optical coherence tomography (OCT) image of angioma (A). Thin red arrows point to a blood vessel (BV).magnified imageIn vivo optical coherence tomography (OCT) image of angioma (A). Thin red arrows point to a blood vessel (BV).
Gcn5 Modulates the Cellular Response to Oxidative Stress and Histone Deacetylase Inhibition
Authors: Gaupel Ann‐Christin , Begley Thomas J. , Tenniswood Martin 
Published: March 2015

ABSTRACTTo identify chemical genetic interactions underlying the mechanism of action of histone deacetylase inhibitors (HDACi) a yeast deletion library was screened for hypersensitive deletion mutants that confer increased sensitivity to the HDACi, CG‐1521. The screen demonstrated that loss of GCN5 or deletion of components of the Gcn5 histone acetyltransferase (HAT) complex, SAGA, sensitizes yeast to CG‐1521‐induced cell death. Expression profiling after CG‐1521 treatment reveals increased expression of genes involved in metabolism and oxidative stress response, and oxidative stress response mutants are hypersensitive to CG‐1521 treatment. Accumulation of reactive oxygen species and increased cell death are enhanced in the gcn5Δ deletion mutant, and are abrogated by anti‐oxidants, indicating a central role of oxidative stress in CG‐1521‐induced cell death. In human cell lines, siRNA mediated knockdown of GCN5 or PCAF, or chemical inhibition of GCN5 enzymatic activity, increases the sensitivity to CG‐1521 and SAHA. These data suggest that the combination of HDAC and GCN5/PCAF inhibitors can be used for cancer treatment. J. Cell. Biochem. 116: 1982–1992, 2015. © 2015 Wiley Periodicals, Inc.