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Our menu illustrates a recurring struggle that theoretical chemists face in their daily activities regarding their adopted charge model. Should we settle with a free sample that may not be satisfying? Sometimes the affordable choice tastes a little fishy. If you are willing to spend more you might not suffer indigestion! Details are presented in the Review Review of Experimental GAPT and Infrared Atomic Charges in Molecules by Wagner E. Richter, Leonardo J. Duarte, Arnaldo F. Silva and Roy E. Bruns on page 979.
Wagner E. Richter; Leonardo J. Duarte; Arnaldo F. Silva; Roy E. Bruns
How to cite this articleOur menu illustrates a recurring struggle that theoretical chemists face in their daily activities regarding their adopted charge model. Should we settle with a free sample that may not be satisfying? Sometimes the affordable choice tastes a little fishy. If you are willing to spend more you might not suffer indigestion! Details are presented in the Review Review of Experimental GAPT and Infrared Atomic Charges in Molecules by Wagner E. Richter, Leonardo J. Duarte, Arnaldo F. Silva and Roy E. Bruns on page 979.
Wagner E. Richter; Leonardo J. Duarte; Arnaldo F. Silva; Roy E. Bruns
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The atomic charges of carbon monoxide from some of the most used charge models. With the exception of generalized atomic polar tensor (GAPT), they all agree well with the almost null dipole moment. We would rather buy quantum theory of atoms in molecules (QTAIM). It's more expensive but works well.
Diego A. Sánchez Robayo; William F. Garzón Mendez; Gonzalo Taborda Ocampo; Milton Rosero Moreano
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Sample of blotter paper seized in the streets of Bogotá, analyzed by gas chromatography coupled to a selective mass ion trap detector (GC-MS IT) containing three different synthetic drugs.
Rashid Abro; Shurong Gao; Xiaochun Chen; Guangren Yu; Ahmed A. Abdeltawab; Salem S. Al-Deyab
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Oxidative desulfurization (ODS) of gasoline by ionic liquids (ILs) coupled with extraction by organic solvents is a potential method to produce clean gasoline.
Lijun Liu; Honghong Wang; Shuwen Gong; Jing Lu; Qian Zhang
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A novel picolinic acid-12-molybdophosphoric acid hybrid complex was prepared and characterized. The complex was demonstrated to be a highly efficient and reusable solid-liquid heterogeneous catalyst for esterification.
Ister Mireles; Iván A. Reyes; Víctor H. Flores; Francisco Patiño; Mizraim U. Flores; Martín Reyes; Manuel Acosta; Roel Cruz; Emmanuel J. Gutiérrez
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Jarosite-type compounds can undergo several kinds of substitutions thanks to the different coordination environments in their structure; many of those substitutions can be made by elements of environmental importance, such as chromium(VI). Furthermore, they possess high stability in a wide range of pH and temperature, so they could be excellent deposits of toxic elements.
Cibele M. S. Almeida; Ana C. Almeida; Maria Luíza D. P. Godoy; Tatiana D. Saint'Pierre; José M. Godoy
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Lead isotopic composition was applied as a tool to differentiate among Brazilian red wine origin. The results have demonstrate that is possible to discriminate between wines produced on the Southern region from those produced on Vale do Sao Francisco.
Angela M. A. Velásquez; Rodrigo A. de Souza; Thaís G. Passalacqua; Aline R. Ribeiro; Mateus Scontri; Chung M. Chin; Leticia de Almeida; Mayara L. Del Cistia; Joao A. da Rosa; Antonio E. Mauro; Marcia A. S. Graminha
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The cyclopalladated complexes showed leishmanicidal and trypanocidal activities. [Pd(dmba)(μ-NCO)]2 showed to be the most active compound against Leishmania amazonensis and Trypanosoma cruzi intracellular amastigote forms.
Estéfani P. Simao; Gilcelia J. L. S. Barbieri; Cesar A. S. Andrade; Maria D. L. Oliveira
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A self-assembled monolayer of cysteine bound monoclonal antibodies was used to build an immunosensor for aflatoxin B1 detection in rice.
Marcelo R. de Amorim; Andressa Somensi; Angela R. Araujo; Bruna V. Bonifácio; Tais M. Bauab; Lourdes C. dos Santos
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New compound (+)-(6R*,7S*,8R*)-6,7,8-trihydroxy-2,2-dimethyl-5,6,7,8-tetrahydro-chroman-4-one isolated from Anthostomella brabeji.
Fabio de S. Dias; Jorge M. David; Juceni P. David
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Phenolic compounds are responsible for the colors and flavors of wines, and their presence has been associated with some beneficial effects on human health. In this work chromatographic methods were used for the determination of phenolic acids in wines produced from the Sao Francisco region, Brazil, which is in the boundary between Bahia and Pernambuco States.
Xiaotong Li; Hongjiu Su; Gaoyuan Ren; Shudong Wang
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The turnover frequency (TOF) of amyl anthraquinone showed antipathetic size dependence. The space time yield (STY) of hydrogen peroxide peaked at 4 nm.
Lilian C. da Silva; Djalan F. de Lima; Janine A. Silva; Camilo L. M. de Morais; Brunno L. Albuquerque; Adailton J. Bortoluzzi; Josiel B. Domingos; Renata M. Araújo; Fabrício G. Menezes; Kássio M. G. Lima
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This paper describes the use of digital imaging acquired from a conventional desktop scanner for characterization of newly synthesized amino-nitroquinoxaline dyes through their color change signatures.
Atanu Biswas; Carlucio R. Alves; Maria T. S. Trevisan; Janet Berfield; Roselayne F. Furtado; Zengshe Liu; Huai N. Cheng
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Schematic reaction of cardanol with diethyl azodicarboxylate to form one of the ene reaction products.
Aline T. Soares; Jair G. Marques Júnior; Rafael G. Lopes; Roberto B. Derner; Nelson R. Antoniosi Filho
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Desmodesmus sp. microalgae cultivation leads to high biomass production. Different pigment extraction methods from the microalgae cells were tested. Chromatographic identification and quantification from pigments extract revealed the major carotenoids in different extraction methods.
Marcela D. França; Lidiaine M. Santos; Tatiana A. Silva; Karen A. Borges; Valdislaine M. Silva; Antonio O. T. Patrocinio; Alam G. Trovó; Antonio E. H. Machado
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A TiO2/Zn(II) phthalocyanine nanocomposite () showed to be up to 15% better than TiO2-P25 () in promoting the mineralization of paracetamol. For both photocatalysts the mineralization is affected by pH of the reaction medium with maximum efficiency nearby their isoelectric points.
Yadollah Bayat; Fatemeh Hajighasemali; Ali Mohajeri
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Hexanitrohexaazaisowurtzitane (CL-20), the most energetic explosive known to date, has been synthesized through a one-pot nitrolysis reaction using zeolite/HNO3.The optimization of reaction parameters has been studied.
Daniela P. Gouvêa; Gabriele A. Berwaldt; Patrícia D. Neuenfeldt; Ricardo J. Nunes; Wanda P. Almeida; Wilson Cunico
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Thiazinanones from 2-morpholinoethylamine were obtained by thermal heating and sonochemistry methodologies.
Gabriel Hancu; Alexandra Hilochie; Alexandru-Robert Vlad; Anca Cârje; Amelia Tero-Vescan
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Chiral separation of sibutramine enantiomers by capillary zone electrohoresis using cyclodextrins as chiral selectors.
Valter E. Murie; Lucas M. M. Marques; Glória E. P. Souza; Anderson R. M. Oliveira; Norberto P. Lopes; Giuliano C. Clososki
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A microwave-assisted reaction allows the isolation of propacetamol hydrochloride in high purity and yield. Mass spectrometry was used to evaluate an active pharmaceutical ingredient (API) microsomal reaction.
Haryadylla da Cunha Sindra; Marcio C. S. de Mattos
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A new and easy methodology for esterification and amidation of carboxylic acids promoted by triphenylphosphine and tribromoisocyanuric acid.
Online version ISSN 1678-4790 Printed version ISSN 0103-5053
Journal of the Brazilian Chemical Society
JBCS Editorial and Publishing Office
University of Campinas - UNICAMP
13083-970 Campinas-SP, Brazil
Free access