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

Author(s)

Valle, Eliana Maira A. ^[1] ; Maltarollo, Vinicius Goncalves ^[2] ; Almeida, Michell O. ^[3] ; Honorio, Kathia Maria ^{[3, 4]} ; dos Santos, Mauro Coelho ^[3] ; Cerchiaro, Giselle ^[3]

Affiliation

^[1] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Campus Diadema, Prof Arthur Riedel St 275, BR-09972270 Diadema, SP - Brazil

^[2] Fac Farm, Dept Prod Farmaceut, Ave Antonio Carlos 6627, BR-31270901 Belo Horizonte, MG - Brazil

^[3] UFABC Santo Andre SP, Ctr Ciencias Nat & Humanas, Ave Estados 5001, BR-09210580 Santo Andre, SP - Brazil

^[4] USP Sao Paulo SP, Escola Artes Ciencias & Humanidades, Ave Arlindo Bettio 1000, BR-03828000 Sao Paulo, SP - Brazil

• Document type: Journal article
• Source: Journal of Molecular Structure; v. 1157, p. 463-468, APR 5 2018.
• Web of Science Citations: 0

Abstract

In 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. (AU)

• FAPESP's process: 16/09652-9 - Biomolecule damage in neural cellular system in metalic and redox inbalance
• Grantee: Giselle Cerchiaro
• Support Opportunities: Regular Research Grants
• FAPESP's process: 15/10314-8 - Nanostructures for Phenol, Ciprofloxacin and 17±-ethinylestradiol Degradation
• Grantee: Mauro Coelho dos Santos
• Support Opportunities: Regular Research Grants