bluuebunny/crossref_metadata_2025_split huggingface dataset:
ECD cotton effect approximated by the Gaussian curve and other methods
Authors: Stephens Philip J. , Harada Nobuyuki 
Published: April 2009

AbstractTo determine the absolute configuration of chiral compounds, theoretical calculations of ECD spectra have been extensively carried out, where the shape of component CD Cotton effects was approximated by the Gaussian distribution curve. However, in some articles, errors are found in the equations of Gaussian curve expressing CD Cotton effects. In this short review, the correct and general forms of the Gaussian equation and the approximation of the CD curve by other methods are described. Chirality, 2010. © 2009 Wiley‐Liss, Inc.
Absolute configuration determination and conformational analysis of (−)‐(3S,6S)‐3α,6β‐diacetoxytropane using vibrational circular dichroism and DFT techniques
Authors: Muñoz Marcelo A. , Muñoz Orlando , Joseph‐Nathan Pedro 
Published: April 2009

AbstractThe absolute configuration of semisynthetic (−)‐3α,6β‐acetoxytropane 1, prepared from (−)‐6β‐hydroxyhyoscyamine 2, has been determined using vibrational circular dichroism (VCD) spectroscopy. The vibrational spectra (IR and VCD) were calculated using DFT at the B3LYP/DGDZVP level of theory for the eight more stable conformers which account for 99.97% of the total relative abundance in the first 10 kcal/mol range. The calculated VCD spectra of all considered conformations showed two distinctive spectral ranges, one between 1300 and 1200 cm−1, and the other one in the 1150–950 cm−1 region. When compared with the experimental VCD spectrum, the first spectral region confirmed the calculated conformational preferences, whereas the second region showed little change with conformation, thus allowing the determination of the absolute configuration of 1 as (3S,6S)‐3α,6β‐diacetoxytropane. Also, the bands in the second region showed similarities between 1 and 2 in both the experimental and calculated VCD spectra, suggesting that these bands are mainly related to the absolute configuration of the rigid tropane ring system, since they show conformational independency, no variations with the nature of the substituent, and are composed by closely related vibrational modes. Chirality, 2010. © 2009 Wiley‐Liss, Inc.
Optical, photocatalytic properties of novel CuS nanoplate‐based architectures synthesised by a solvothermal route
Authors: Li Fei , Bi Wentuan , Kong Tao , Qin Qinghua 
Published: April 2009

AbstractCuS architectures were successfully prepared by a simple solvothermal route without any surfactant, in which copper nitrate trihydrate and element sulfur were used as reactants. The products were characterized by X‐ray diffraction, field emission scanning electron microscopy, and transmission electron microscopy. The optical properties of CuS architectres were investigated by Raman spectrometer, ultraviolet‐visible spectroscopy, and fluorescence spectrophotometer. The results showed that the CuS architectures were hexagonal‐structured phase and composed of intersectional nanoplates. UV‐Vis absorption peaks of CuS architectures showed large blue shifts and PL spectrum exhibited a strong blue emission and a weak green emission. Photocatalytic activity of the CuS architectures was evaluated by measuring the decomposition rate of methylene blue solution under solar light. The CuS architectures show good photocatalytic activity. The effects of the molar ratio of Cu:S and the growth time on the synthesis of CuS crystalline were discussed and the growth mechanism of CuS nanoplate‐based architectures was also proposed. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Atomistic study of elastic constants and thermodynamic properties of zinc – blende CuBr
Authors: Ahmad S. , Wahab M. A. 
Published: April 2009

AbstractElastic constants and thermodynamic properties of zinc blende CuBr are calculated using a molecular dynamics simulation based on Tersoff empirical interatomic potential. We find that the elastic modulus C11 is bigger than the other theoretical and experimental data, while C12 is somewhat small. The elastic modulus C44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in very well agreement with experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Analysis of the profile curves of the menisci for the sapphire tubes growth by EFG (Stepanov) technique
Authors: Rossolenko S. N. , Kurlov V. N. , Asrian A. A. 
Published: April 2009

AbstractThis paper deals with investigation of the behavior of the profile curves of the melt menisci for the case of the sapphire crystal growth by EFG (Stepanov) technique. The cases of external and internal circular menisci of the crystal tube are considered. The cases of the positive and negative angles of the contact of the profile curve with the working surface of the shaper are considered. Features of the profile curves are used in the automated control systems of the crystal growth using of the weight sensor. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Analysis of the profile curves of the menisci for the sapphire capillaries and fibers growth by EFG (Stepanov) technique
Authors: Rossolenko S. N. , Kurlov V. N. , Asrian A. A. 
Published: April 2009

AbstractProfile curves of the small liquid menisci are investigated on the base of numerical solution of the Young – Laplace equation. There are considered menisci for the growth of crystal capillaries and fibers by the EFG (Stepanov) technique. Differences in the shapes of the small and “large” menisci were found. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Kinetically controlled synthesis of hollow Cu2O nanocubes under solvothermal condition
Authors: Xu Shuling , Sun Sixiu , Chen Guozhu , You Ting , Song Xinyu 
Published: April 2009

AbstractHollow Cu2O nanocubes have been fabricated under solvothermal condition using N,N ‐dimethylformamide (DMF) as solvent at 120 °C for 12 h. The products were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X‐ray powder diffraction (XRD) and high‐resolution transmission electron microscopy (HRTEM). Series of experiment confirmed that the amount of water, the reaction time and temperature played important roles in the morphology evolution of hollow Cu2O nanocubes. DMF is a relatively weak alkali solvent and could release a certain amount of OH– under the given conditions. As the release speed of OH– from DMF became substantially slow, the nucleation and growth of Cu2O nanocubes turned into kinetically controlled process. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Growth of spinel crystals in vanadium slag and their characterization
Authors: Diao Jiang , Xie Bing , Ji Chengqing , Guo Xu , Wang Yonghong , Li Xiaojun 
Published: April 2009

AbstractMorphology of vanadium slags were investigated by scanning electron microscopy (SEM). The mineralogical phases were characterized by energy disperse X‐ray spectrometry (EDS) and powder X‐ray diffraction (XRD). The obtained results show that spinels and silicates are the major phases in the vanadium slag, and V is concentrated in FexV3‐xO4 and Mgx(V, Ti)3‐xO4. Both the spinel grain size and volume fraction in the slag with higher V2O3 content are much larger than that with lower V2O3 content. (Fe, Mn)2SiO4 and (Fe, Mn)SiO3 have a higher proportion in the slag with lower V2O3 and higher SiO2 content. The relation among cooling conditions and grain size and volume fraction of spinels is also discussed. It is found that low cooling rate and long holding time benefit spinel crystal growth, especially for the interval of 1200‐1250 °C. Both mean diameter and volume fraction of spinels could achieve or exceed the industry vanadium slag when holding more than 45 min. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Peculiarities of inversion walls and singular points in oriented textures of nematic mesophase
Authors: Nesrullajev A. 
Published: April 2009

AbstractIn this work the nature and peculiarities of the inversion walls and singular points, which can spontaneously arise or can be stimulated in the homeotropic and planar oriented textures of the thermotropic nematogens, have been investigated for large temperature interval. The interaction force and mean approach velocity of the singular points, having opposite optical sign, have been calculated. The optical mappings and sketches of the inversion walls and singularities, taking place in the oriented textures of the nematogens, are presented. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Low‐temperature urea‐assisted hydrothermal synthesis of Bi2S3 nanostructures with different morphologies
Authors: Zhu Gangqiang , Liu Peng 
Published: April 2009

AbstractDifferent morphologies of single‐crystalline orthorhombic phase bismuth sulfide (Bi2S3) nanostructures, including sub‐microtubes, nanoflowers and nanorods were synthesized by a urea‐assisted hydrothermal method at a low temperature below 120 °C for 12 h. The as‐synthesized powders were characterized by X‐ray diffractometry (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high‐resolution transmission electron microscopy (HRTEM) and UV‐vis spectrophotometry. The experimental results showed that the sulfur sources had a great effect on the morphology and size of the resulting powders. The formation mechanism of the Bi2S3 nanostructures with different morphologies was discussed. All Bi2S3 nanostructures showed an appearance of blue shift relative to the bulk orthorhombic Bi2S3, which might be ascribed to the quantum size effect of the final products. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Comments on papers reporting IR‐spectra and other data of alleged L‐alanine alaninium nitrate and L‐alanine sodium nitrate crystals
Authors: Fleck M. , Petrosyan A. M. 
Published: April 2009

AbstractWe argue that the IR‐ and Raman‐spectra of “L‐alanine alaninium nitrate” given in “Investigation on the growth, optical behaviour and factor group of an NLO crystal: L‐Alanine Alaninium nitrate” by Aravindan et al., Cryst. Res. Technol. 42, 1097 (2007), actually concern L‐Alanine. Correspondingly, the data presented in “A comparative study on the growth and characterization of nonlinear optical amino acid crystals: L‐Alanine (LA) and L‐alanine alaninium nitrate (LAAN)” by Aravindan et al., Spectrochim. Acta A 71, 297 (2008), seems to be erroneous, as is “Synthesis, Growth, and Characterization of a New Semiorganic Nonlinear Optical Crystal: L‐Alanine Sodium Nitrate (LASN)”, Sethuraman, et al., Cryst. Growth Des. 8, 1863 (2008). In these papers properties and data were reported for L‐Alanine compounds that actually are L‐Alanine crystals and, in addition, unit cell parameters were given that seem to have been copied from other papers. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Personalized Energy: The Home as a Solar Power Station and Solar Gas Station
Authors: Nocera Daniel G. 
Published: April 2009

AbstractPoint‐of‐use solar energy would generate the exact amount of energy any one individual needs, at the location where it is needed. Such a means of energy supply would create a revolution in society′s approach to energy use, and allow a more level playing field for all. This Viewpoint considers some of the key enablers for this technology.magnified image
Genomic instability of micronucleated cells revealed by single‐cell comparative genomic hybridization
Authors: Imle Andrea , Polzer Bernhard , Alexander Stephanie , Klein Christoph A. , Friedl Peter 
Published: April 2009

AbstractNuclear variation in size and shape and genomic instability are hallmarks of dedifferentiated cancer cells. Although micronuclei are a typical long‐term consequence of DNA damage, their contribution to chromosomal instability and clonal diversity in cancer disease is unclear. We isolated cancer cells with or without micronuclei to perform genomic analysis. Cell suspensions of HT1080 fibrosarcoma cells from either 2D culture or after isolation from 3D collagen matrix culture were stained with Hoechst 33342 and after classification for presence or absence of a micronucleus via bright‐field and epifluorescence microscopy, cells were individually aspirated with a micropipette. Subsequently, whole‐genome amplification and single‐cell comparative genomic hybridization (CGH) were applied to detect genomic aberrations. The data show a high‐fidelity isolation and genome amplification that lacks adverse effects by prior Hoechst 33342 staining. HT1080 cells showed a high degree of divergent amplifications, but neither location nor frequency of aberrations was dependent on 2D or 3D culture conditions or micronucleation. Thus, single‐cell selection of defined nuclear states is amenable to single‐cell CGH and here provides first insight into the aberration drift and genomic diversity in cancer cells with and without micronuclei. © 2009 International Society for Advancement of Cytometry
Fine‐needle aspiration cytology of metastatic eccrine porocarcinoma
Authors: Yu Limin , Olsen Stephen , Lowe Lori , Michael Claire , Jing Xin 
Published: April 2009

AbstractEccrine porocarcinoma (EP), although rare, is widely recognized as the most common malignant sweat gland tumor. EP typically grows slowly and usually is cured by surgical excision with clear margins. An elevated mortality rate, however, is observed when regional lymph nodes are involved. We herein describe cytohistologic findings in a case of metastatic EP. An 86‐year‐old man with a history of EP of the left lateral ankle and squamous cell carcinoma in situ (Bowen's disease) of the penis presented with enlarged left inguinal lymph nodes. A superficial fine‐needle aspiration (FNA) was performed and demonstrated a hypercellular sample with discohesive clusters and/or individual tumor cells. The tumor cells were round or oval with most of the cells showing dense, refractile cytoplasm. Intracytoplasmic vacuoles were readily appreciated in some of the cells. Nuclear enlargement, high N/C ratio, nuclear hyperchromasia, bi‐ and multinucleation, and prominent nucleoli were seen. A diagnosis of metastatic eccrine porocarcinoma was rendered. Enlarged retroperitoneal lymph nodes were detected and CT‐guided left retroperitoneal core biopsy was performed 1 week later. The biopsy revealed features consistent with metastatic eccrine porocarcinoma. Diagn. Cytopathol. 2009. © 2009 Wiley‐Liss, Inc.
Ion‐Pairing in Organometallic Chemistry: Structure and Influence on Proton Transfer from a Computational Perspective
Authors: Clot Eric 
Published: April 2009

AbstractThe development of NMR spectroscopic techniques such as the nuclear Overhauser effect (NOE) and pulsed gradient spin echo (PGSE) method to study ion‐pairing phenomena has increased the understanding of anion–cation interactions in organometallic chemistry and its influence on reactivity in homogeneous catalysis. These developments have greatly benefited from computational studies carried out in synergy with experimental observations. A good description of the preferred sites for anion interaction is obtained with charge analysis on the cation itself. However, depending on the nature of the anion, different geometries are likely to be observed, and only explicit calculations of the ion‐pair structures allow discrimination between the different possibilities. Such ion pairs may alter the relative energy of isomers and/or stabilize transition states associated to a given pathway, thus leading to anion control of the reactivity in some instances.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Electro‐ and Photoinduced Formation and Transformation of Oxido‐Bridged Multinuclear Mn Complexes (Eur. J. Inorg. Chem. 14/2009)
Authors: Collomb Marie‐Noëlle , Deronzier Alain 
Published: April 2009

AbstractThe cover picture shows two examples of electroinduced formation and transformation of oxido‐bridged manganese complexes with polypyridyl ligands. The first example displays interconversion between mononuclear, dinuclear and tetranuclear cores accompanied by the concomitant formation (by oxidation) or breaking (by reduction) of μ‐oxido bridges. In the second example, core interconversion between μ‐oxido and μ‐acetato bridges in dinuclear manganese complexes is depicted. The background picture shows a schematic representation of the photoinduced formation of a dinuclear di‐μ‐oxido‐bridged manganese core from a mononuclear one in a superstructured complex of ruthenium and manganese. Details are presented in the Microreview by M.‐N. Collomb and A. Deronzier on p. 2025 ff. The authors thank Dr. Damien Jouvenot for his help in designing the cover picture.
Lewis Acid Mediated Aminobenzannulation Reactions of δ‐Ketoalkynes: Synthesis of 1‐Aminocarbazoles and 9‐Aminopyrido[1,2‐a]indoles
Authors: Facoetti Diego , Abbiati Giorgio , Rossi Elisabetta 
Published: April 2009

Abstract2‐Acyl‐N‐propargylindoles 1 and 2‐acyl‐3‐propargylindoles 5 undergo aminobenzannulation reactions with pyrrolidine in the presence of an appropriate Lewis acid to give 9‐aminopyrido[1,2‐a]indoles 6 and 1‐aminocarbazoles 7, respectively. The selection of the appropriate Lewis acid, TiCl4 or GaCl3 for 1 and InCl3 for 5, allows the domino process involving the initial formation of an enamine intermediate, followed by a regioselective 6‐exo‐dig intramolecular nucleophilic attack of the nucleophilic terminus of the unsaturated system (the β‐carbon of the enamino moiety) to the carbon–carbon triple bond. Moreover, several features concerning the reaction mechanism and the role of both catalysts, in connection with the electronic properties of the reacting alkynes, are reported. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
An Analysis of the Regioselectivity of 1,3‐Dipolar Cycloaddition Reactions of Benzonitrile N‐Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices
Authors: Domingo Luis R. , Chamorro Eduardo , Pérez Patricia 
Published: April 2009

AbstractThe regioselectivity of the 1,3‐dipolar cycloaddition (13DC) reactions of benzonitrile N‐oxides (BNOs) with electrophilic and nucleophilic alkenes has been analyzed by using global and local nucleophilicity and electrophilicity reactivity indices defined within the conceptual DFT. The BNOs react with electron‐deficient and electron‐rich ethylenes, but the regioselectivities of these polar reactions are different. Whereas the reactions with electron‐rich ethylenes are completely regioselective, yielding 5‐isoxazolines, a change in the regioselectivity is observed in the reactions with electron‐deficient ethylenes, which yield a mixture of 4‐ and 5‐isoxazolines. Analysis of the energies, geometries, and electronic structures of the transition‐state structures involved in the 13DC reactions between the BNOs and two electronically activated ethylenes are in complete agreement with the analysis of the global and local electrophilicity and nucleophilicity reactivity indices.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Determinants of Thailand household healthcare expenditure: the relevance of permanent resources and other correlates
Authors: Okunade Albert A. , Suraratdecha Chutima , Benson David A. 
Published: April 2009

AbstractSeveral papers in the leading health economics journals modeled the determinants of healthcare expenditure using household survey or family budgets data of developed countries. Past work largely used self‐reported current income as the core determinant, whereas the theoretically correct concept of household resource constraint is permanent or long‐run income (á lá Milton Friedman). This paper strives to rectify the theoretical oversight of using current income by augmenting the model with household asset. Using longitudinal data, we constructed ‘wealth index’ as a distinct covariate to capture the households' tendency to liquidate assets when defraying necessary healthcare liabilities after exhausting cash incomes. (Current income and assets together capture the household expanded resource base). Using 98 632 household observations from Thailand Socio‐Economic Surveys (1994–2000 biennial data cycles) we found, using a double‐hurdle model with dependent errors, that out‐of‐pocket healthcare spending behaves as a technical necessity across income quintiles and household sizes. Pre‐1997 economic shock income elasticities are smaller than the post‐shock estimates across income quintiles for large and small households. Proximity to death, median age, and assets are also among other significant determinants. Our novel findings extend the theoretical consistency of a multi‐level decision model in household healthcare expenditure in the developing Asian country context. Copyright © 2009 John Wiley & Sons, Ltd.
Prospective randomized study of selective neck dissection versus observation for N0 neck of early tongue carcinoma
Authors: Yuen Anthony Po‐Wing , Ho Chiu Ming , Chow Tam Lin , Tang Lap Chiu , Cheung Wing Yung , Ng Raymond Wai‐Man , Wei William Ignace , Kong Chi Kwan , Book Kwok Shing , Yuen Wai Cheung , Lam Alfred King‐Yin , Yuen Nancy Wah‐Fun , Trendell‐Smith Nigel Jeremy , Chan Yue Wai , Wong Birgitta Yee‐Hang , Li George Kam‐Hop , Ho Ambrose Chung‐Wai , Ho Wai Kuen , Wong Sau Yan , Yao Tzy‐Jyun 
Published: April 2009

AbstractBackground.There are controversies on the benefits of elective neck dissection (END) for oral tongue carcinoma.Method.This is a prospective randomized study of elective selective I, II, III neck dissection versus observation for N0 neck of stage I to II oral tongue carcinoma. There were 35 patients on the observation arm and 36 patients on the END arm. The main outcome assessment parameters are node‐related mortality and disease‐specific survival rate.Results.There were 11 patients in the observed arm and 2 patients in the END arm who developed nodal recurrence alone without associated local or distant recurrence. All 13 patients were salvaged, and no patient died of nodal recurrence. The 5‐year disease‐specific survival rate was 87% for the observation arm and was 89% for the END arm; the 2% difference was not significant.Conclusion.Observation may be an acceptable alternative to END if strict adherence to a cancer surveillance protocol is followed. © 2009 Wiley Periodicals, Inc. Head Neck, 2009
Comparison of two prognostic scores for patients with parotid carcinoma
Authors: Takahama Ademar , Sanabria Álvaro , Melo Benevides Gustavo , Paes de Almeida Oslei , Paulo Kowalski Luiz 
Published: April 2009

AbstractBackground.Salivary glands present a wide diversity in histopathologic types and biologic behaviors, thus complicating the search for prognostic factors.Methods.We compared 2 prognostic scores that were previously published for patients with parotid carcinoma in a retrospective series of 175 patients treated in a single institution.Results.Cox multivariate analysis indicated clinical skin invasion, facial nerve function, and perineural growth as the most significant recurrent disease‐related prognostic factors. According to the Vander Poorten score, 148 patients were divided into 4 groups, with the 5‐year disease‐free survival of 76%, 81%, 69%, and 35%, respectively. In the Carrillo's score, the patients were divided into 3 groups: low‐risk, intermediate‐risk, and high‐risk, with the 5‐year disease‐free survival of 84%, 73%, and 34%, respectively.Conclusion.Carrillo's score showed more distinct survival curves, and determination of groups with a more favorable prognosis was difficult for both scores. Therefore, both scores were not totally reproducible for our group of patients. © 2009 Wiley Periodicals, Inc. Head Neck, 2009