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

Author(s)

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

Affiliation

^[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

• Document type: Journal article
• Source: International Journal of Quantum Chemistry; v. 112, n. 2, p. 625-646, JAN 15 2012.
• Web of Science Citations: 9

Abstract

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)

• FAPESP's process: 05/60596-8 - Complex species with potential for application in bio-organics, catalysis, pharmacology and environmental chemistry: conception, preparation, characterization and reactivity
• Grantee: Ana Maria da Costa Ferreira
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 07/04379-3 - Potential action of Isatin-Schiff base complexes and derivatives on oxidative stress: a chemical bond study
• Grantee: Giovanni Finoto Caramori
• Support Opportunities: Scholarships in Brazil - Post-Doctoral