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  2. Instituto de Ciências Naturais - ICN
  3. Departamento de Química - DQI
  4. DQI - Artigos publicados em periódicos
Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/49444
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dc.creatorSales, Alice L. R.-
dc.creatorSilla, Josué M.-
dc.creatorNeto, Jonas L.-
dc.creatorAnconi, Cleber P. A.-
dc.date.accessioned2022-02-25T20:25:26Z-
dc.date.available2022-02-25T20:25:26Z-
dc.date.issued2021-03-
dc.identifier.citationSALES, A. L. R. et al. Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones. Journal of Molecular Modeling, [S. I.], v. 27, 2021. DOI: https://doi.org/10.1007/s00894-021-04719-y.pt_BR
dc.identifier.urihttps://doi.org/10.1007/s00894-021-04719-ypt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/49444-
dc.description.abstractThiosemicarbazones (TSCs) encompasses a class of compounds relevant in the pharmacological context. Their specific applicability varies in function of the appropriated chemical modification and their binding to different transition metals. In the present work, we apply current standards functionals, B3LYP and B97D, with triple zeta basis set quality, 6-311++G(d,p), to investigate the relative stability of the various possible spatial arrangements for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones, denoted ATTSC and ATTSC-Ph, respectively. The relative stability of neutral and deprotonated species at ethanol described by an implicit solvent model was investigated. For ATTSC, the relative Gibbs energy changed significantly upon deprotonation, and for ATTSC-Ph, a novel global minimum was identified. Based on the present study, deprotonation determines population in condensed-media. Such information, valid for ATTSC and ATTSC-Ph, can be crucial in studying other thiosemicarbazones.pt_BR
dc.languageenpt_BR
dc.publisherSpringer Naturept_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Molecular Modelingpt_BR
dc.subjectThiosemicarbazonespt_BR
dc.subject2-acetylthiophenept_BR
dc.subjectE/Z descriptorspt_BR
dc.subjectDensity functional theory (DFT)pt_BR
dc.subjectTiosemicarbazonaspt_BR
dc.subject2-Acetiltiofenopt_BR
dc.subjectDescritores E/Zpt_BR
dc.subjectTeoria do Funcional de Densidadept_BR
dc.titleCondensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazonespt_BR
dc.typeArtigopt_BR
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