Computational nanochemistry study of the molecular structure and properties of ethambutol

dc.creatorSalgado, Guillermo
dc.creatorRuiz, Samuel
dc.creatorGerli Candia, Lorena
dc.creatorFlores, Norma
dc.creatorFavila, Alejandra
dc.creatorGlossman, Daniel
dc.date2015-11-19T18:42:33Z
dc.date2015-11-19T18:42:33Z
dc.date2013
dc.identifierJournal of Molecular Modeling 19
dc.identifier0948-5023
dc.identifierhttp://repositoriodigital.ucsc.cl/handle/25022009/326
dc.descriptionArtículo de publicación ISI
dc.descriptionThe 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.
dc.languageen
dc.publisherSpringer
dc.rightsAtribucion-Nocomercial-SinDerivadas 3.0 Chile
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.sourcehttp://goo.gl/fBXT7O
dc.subjectEthambutol
dc.subjectDFT
dc.subjectM06 density functionals
dc.subjectTD-DFT
dc.subjectConceptual DFT
dc.subjectMolecular structure
dc.subjectMolecular properties
dc.titleComputational nanochemistry study of the molecular structure and properties of ethambutol
dc.typeArticle


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