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Proceedings Paper

Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands
Author(s): Heng Li; Ramatoulie Bah; Rakhim Rakhimov; Vladimir I. Gavrilenko
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Paper 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.

Paper Details

Date Published: 28 September 2007
PDF: 10 pages
Proc. SPIE 6638, Photonic Metamaterials, 663811 (28 September 2007); doi: 10.1117/12.736361
Show Author Affiliations
Heng Li, Norfolk State Univ. (United States)
Ramatoulie Bah, Norfolk State Univ. (United States)
Rakhim Rakhimov, Norfolk State Univ. (United States)
Vladimir I. Gavrilenko, Norfolk State Univ. (United States)


Published in SPIE Proceedings Vol. 6638:
Photonic Metamaterials
Mikhail A. Noginov; Nikolay I. Zheludev; Allan D. Boardman; Nader Engheta, Editor(s)

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