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	Quantum chemistry studies on bis(p-aminobenzoato)-lead(II) complex [Pb(C6H4NH2COO)(2)]
	Zhao, P. S. ; Xu, J. M. ; Li, R. Q. ; Zhang, W. G. ; Cai, Z. J.
	2010-05-06 ; 2010-05-06
关键词	aminobenzoato lead(II) complex density functional theory electronic spectra thermodynamic property the second order optical nonlinearity DENSITY-FUNCTIONAL THEORY WAVE-FUNCTIONS LONE-PAIR X-RAY LEAD(II) DERIVATIVES GEOMETRY SPECTRA BONDS Chemistry, Multidisciplinary
中文摘要	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 of both an intraligand pi -> pi* 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.
语种	英语 ; 英语
出版者	POLISH CHEMICAL SOCIETY ; WARSAW ; C/O POLISH ACAD SCIENCES, INST PHYSICAL CHEMISTRY, UL KASPRZAKA 44/52, 01-224 WARSAW, POLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/10339]
专题	清华大学
推荐引用方式 GB/T 7714	Zhao, P. S.,Xu, J. M.,Li, R. Q.,et al. Quantum chemistry studies on bis(p-aminobenzoato)-lead(II) complex [Pb(C6H4NH2COO)(2)][J],2010, 2010.
APA	Zhao, P. S.,Xu, J. M.,Li, R. Q.,Zhang, W. G.,&Cai, Z. J..(2010).Quantum chemistry studies on bis(p-aminobenzoato)-lead(II) complex [Pb(C6H4NH2COO)(2)]..
MLA	Zhao, P. S.,et al."Quantum chemistry studies on bis(p-aminobenzoato)-lead(II) complex [Pb(C6H4NH2COO)(2)]".(2010).

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