Density Functional Studies on Isonicotinato Lead(II) Complex [Pb(C_5H_4NCOO)_2]  

作　　者：ZHAO Pu-Su JIAN Fang-Fang LI Chun-Lei ZHENG Jian 

机构地区：[1]Department of Chemistry, Huaiyin Teachers＇College, Huaian, Jiangsu 223001, China [2]New Materials ＆ Function Coordination Chemistry Laboratory,Qingdao University of Science and Technology, Qingdao, Shandong 266042, China

出　　处：《Chinese Journal of Structural Chemistry》2006年第6期657-662,共6页结构化学（英文）

基　　金：This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06)

摘　　要：The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge distributions indicate that during forming the title compound, each isonicotinic acid ion transfers -0.452 e to lead（Ⅱ） ion. The electronic spectra calculations show that there exist two absorption bands and the electronic transitions are mainly derived from the contribution of intraligand π→π^＊ transition and ligand-to-metal charge transfer （LMCT） transition. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 3.62365^＊10^-30 esu.The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge distributions indicate that during forming the title compound, each isonicotinic acid ion transfers -0.452 e to lead（Ⅱ） ion. The electronic spectra calculations show that there exist two absorption bands and the electronic transitions are mainly derived from the contribution of intraligand π→π^＊ transition and ligand-to-metal charge transfer （LMCT） transition. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 3.62365^＊10^-30 esu.

关 键 词：isonicotinato lead（Ⅱ） complex density functional theory electronic spectra thermal property analysis the second order optical nonlinearity 

分 类 号：O614.433[理学—无机化学] O641.4[理学—化学]