Electronic Structure Modeling of Dinuclear Copper(II)-Methacrylic Acid Complex by Density Functional Theory

Abstract

A dinuclear centrosymmetric copper(II) complex with the formula [Cu <inf>2</inf>(μ-maa)<inf>4</inf>(maaH)<inf>2</inf>] has been synthesized and experimentally characterized by IR, electronic spectroscopy, and X-ray single-crystal diffractometry. Starting from experimental X-ray geometry and using antiferromagnetic singlet ground state, gas phase geometry optimization was performed by density functional hybrid (B3LYP) method with 6-31G(d) and LANL2DZ basis sets. Gas-phase vibrational frequencies and single point energy (SPE) calculations have been carried out at the geometry-optimized structure. Molecular electrostatic potential calculated at the optimized geometry and natural bond orbital analysis data have been extracted from SPE output. The gas-phase electronic transitions of the title complex were investigated by the time dependent-density functional theory (TD-DFT) approach with the same theory employing LANL2DZ basis set. Also the calculated UV-Vis based upon TD-DFT results and IR spectra were simulated for comparison with the experimental ones. © 2010 Springer-Verlag.