Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands

Heng Li; Ramatoulie Bah; Rakhim Rakhimov; Vladimir I. Gavrilenko

doi:10.1117/12.736361

28 September 2007 Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands

Heng Li, Ramatoulie Bah, Rakhim Rakhimov, Vladimir I. Gavrilenko

Author Affiliations +

Proceedings Volume 6638, Photonic Metamaterials; 663811 (2007) https://doi.org/10.1117/12.736361
Event: NanoScience + Engineering, 2007, San Diego, California, United States

Abstract

During the past several decades enormous effort has been dedicated to experimental and theoretical studies of metal-radical organic complexes. Equilibrium geometries and electron energy structure of divalent lead Pb(II) complexes with ortho-semiquinone radicals have been calculated by generalized gradient approximation method (GGA) within density functional theory (DFT). Optical absorption spectra were calculated within random phase approximation (independent particles picture). Predicted substantial modification of the absorption spectra in visible infrared regions is attributed to the atomic configuration changes and to modifications of electronic energy due to the metal-radical coupling. The results of the calculations are discussed in comparison with available experimental data on electron spin resonance spectra of Pb(II) with paramagnetic ortho-semiquinone ligands.

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Heng Li, Ramatoulie Bah, Rakhim Rakhimov, and Vladimir I. Gavrilenko "Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands", Proc. SPIE 6638, Photonic Metamaterials, 663811 (28 September 2007); https://doi.org/10.1117/12.736361

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