Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation

Autor(es)

Caramori, Giovanni F. ^{[1, 2]} ; Parreira, Renato L. T. ^[3] ; Da Costa Ferreira, Ana Maria ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-05513970 Sao Paulo - Brazil

^[2] Univ Fed Santa Catarina, Dept Quim, CFM, BR-88040900 Florianopolis, SC - Brazil

^[3] Univ Sao Paulo, Dept Quim, Fac Filosofia Ciencias & Letras Ribeirao Preto, BR-14040901 Ribeirao Preto, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: International Journal of Quantum Chemistry; v. 112, n. 2, p. 625-646, JAN 15 2012.
• Citações Web of Science: 9

Resumo

Herein, we report results of calculations based on density functional theory (BP86/TZVP) of a set of isatin-Schiff base copper(II) and related complexes, 1-12, that have shown significant pro-apoptotic activity toward diverse tumor cells. The interaction of the copper(II) cation with different ligands has been investigated at the same level of theory. The strength and character of the Cu(II)-L bonding was characterized by metal-ligand bond lengths, vibrational frequencies, binding energies, ligand deformation energies, and natural population analysis. The metal-ligand bonding situation was also characterized by using two complementary topological approaches, the quantum theory of atoms-in-molecules (QTAIM) and the electron localization function (ELF). The calculated electronic g-tensor and hyperfine coupling constants present significant agreement with the EPR experimental data. The calculated parameters pointed to complex 10 as the most stable among the isatin-Schiff base copper(II) species, in good agreement with experimental data that indicate this complex as the most reactive in the series. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 (AU)

• Processo FAPESP: 06/06035-7 - Utilização de nanocompósitos para armazenamento e conversão de energia: um estudo teórico-experimental
• Beneficiário: Renato Luis Tame Parreira
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 05/60596-8 - Espécies complexas com potencial aplicação em bioinorgânica, catálise, farmacologia e química ambiental: concepção, preparação, caracterização e reatividade
• Beneficiário: Ana Maria da Costa Ferreira
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 07/04379-3 - A potencial ação dos complexos de bases de Schiff-Isatina e derivados no stress oxidativo: um estudo de ligação química
• Beneficiário: Giovanni Finoto Caramori
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado