期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1157, 期 -, 页码 463-468出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2017.12.097
关键词
Cu(Et2DTC)(2); UV-Vis spectra; TD-DFT calculations; Cyclic voltammetry
资金
- FAPESP [2016/09652-9, 2015/10314-8]
- CAPES
- CNPq
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [16/09652-9] Funding Source: FAPESP
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.
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