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dc.contributor.authorSalgado, Guillermo
dc.contributor.authorRuiz, Samuel
dc.contributor.authorGerli Candia, Lorena
dc.contributor.authorFlores, Norma
dc.contributor.authorFavila, Alejandra
dc.contributor.authorGlossman, Daniel
dc.date.accessioned2015-11-19T18:42:33Z
dc.date.available2015-11-19T18:42:33Z
dc.date.issued2013
dc.identifier.citationJournal of Molecular Modeling 19es_CL
dc.identifier.issn0948-5023
dc.identifier.urihttp://repositoriodigital.ucsc.cl/handle/25022009/326
dc.descriptionArtículo de publicación ISI
dc.description.abstractThe M06 family of density functionals was employed to calculate the molecular structure and properties of the ethambutol molecule. Besides determination of molecular structures, UV–vis spectra were computed using TD-DFT in the presence of a solvent and the results compared with available experimental data. The chemical reactivity descriptors were calculated through conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from Koopmans’ theorem approximation were performed in order to check the validity of the latter procedure.es_CL
dc.language.isoenes_CL
dc.publisherSpringeres_CL
dc.rightsAtribucion-Nocomercial-SinDerivadas 3.0 Chile
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.source.urihttp://goo.gl/fBXT7O
dc.subjectEthambutoles_CL
dc.subjectDFTes_CL
dc.subjectM06 density functionalses_CL
dc.subjectTD-DFTes_CL
dc.subjectConceptual DFTes_CL
dc.subjectMolecular structurees_CL
dc.subjectMolecular propertieses_CL
dc.titleComputational nanochemistry study of the molecular structure and properties of ethambutoles_CL
dc.typeArticlees_CL


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Atribucion-Nocomercial-SinDerivadas 3.0 Chile
Except where otherwise noted, this item's license is described as Atribucion-Nocomercial-SinDerivadas 3.0 Chile