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1 2007

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Quantum Chemistry Studies on Bis(p-aminobenzoato)–lead(II) Complex [Pb(C6H4NH2COO)2]

Zhao P., Xu J., Li R., Zhang W., Cai Z.

Polish Journal of Chemistry

2007

Vol. 81, nr 1

85-93

The title complex, bis(p-aminobenzoato)–lead(II) [Pb(C6H4NH2COO)2], has been optimized at B3LYP/LANL2DZ level of theory and the calculated results show that the lead(II) ion adopts a four-coordinate geometry. The analyses of NPA and Mulliken atomic charge distributions indicate that during the process of the formation of this compound, both aminobenzoato ligands transfer their negative charges to the lead(II) ion. The lead atom and oxygen atoms form covalent bonds by using their 6p and 2p orbitals, respectively. The calculations of electronic spectra of the title complex show that there exist four absorption bands and the electronic transitions are mainly derived from the contributions ofboth an intraligand* transition and ligand-to-metal charge transfer (LMCT) transitions. The thermodynamic properties of the studied compound at different temperatures have been calculated and the corresponding relations between the properties and temperatures have also been obtained. The calculation of the second order optical nonlinearity has been carried out, and the molecular hyperpolarizability of the title complex is 7.61379x10–30 esu.