Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

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dc.citation.volumev. 1157
dc.contributor.authorValle, Eliana Maira Agostini [UNIFESP]
dc.contributor.authorMaltarollo, Vinicius Goncalves
dc.contributor.authorAlmeida, Michell O.
dc.contributor.authorHonorio, Kathia Maria
dc.contributor.authorSantos, Mauro Coelho dos
dc.contributor.authorCerchiaro, Giselle
dc.coverageAmsterdam
dc.date.accessioned2020-07-20T16:31:01Z
dc.date.available2020-07-20T16:31:01Z
dc.date.issued2018
dc.description.abstractIn this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)(2)] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system. (C) 2018 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Campus Diadema,Prof Arthur Riedel St 275, BR-09972270 Diadema, SP, Brazil
dc.description.affiliationFac Farm, Dept Prod Farmaceut, Ave Antonio Carlos 6627, BR-31270901 Belo Horizonte, MG, Brazil
dc.description.affiliationUFABC Santo Andre SP, Ctr Ciencias Nat & Humanas, Ave Estados 5001, BR-09210580 Santo Andre, SP, Brazil
dc.description.affiliationUSP Sao Paulo SP, Escola Artes Ciencias & Humanidades, Ave Arlindo Bettio 1000, BR-03828000 Sao Paulo, SP, Brazil
dc.description.affiliationUnifespUniv Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Campus Diadema,Prof Arthur Riedel St 275, BR-09972270 Diadema, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFAPESP
dc.description.sponsorshipCAPES
dc.description.sponsorshipCNPq
dc.description.sponsorshipIDFAPESP: 2016/09652-9
dc.description.sponsorshipIDFAPESP: 2015/10314-8
dc.format.extent463-468
dc.identifierhttp://dx.doi.org/10.1016/j.molstruc.2017.12.097
dc.identifier.citationJournal Of Molecular Structure. Amsterdam, v. 1157, p. 463-468, 2018.
dc.identifier.doi10.1016/j.molstruc.2017.12.097
dc.identifier.issn0022-2860
dc.identifier.urihttps://repositorio.unifesp.br/handle/11600/55644
dc.identifier.wosWOS:000425197400054
dc.language.isoeng
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal Of Molecular Structure
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCu(Et2DTC)(2)en
dc.subjectUV-Vis spectraen
dc.subjectTD-DFT calculationsen
dc.subjectCyclic voltammetryen
dc.titleTime dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTCen
dc.typeinfo:eu-repo/semantics/article
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