Theoretical and Experimental Studies on the Metal Complex of Diethylenetriamino-trioxo-molybdenum(VI) [MoO_3(NH_2C_2H_4NHC_2H_4NH_2)]  

作　　者：建方方 张拦 赵朴素 郑键 

机构地区：[1]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4期497-502,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：For diethylenetriamino-trioxo-molybdenum（Ⅵ）, density functional theory （DFT） method calculations of the structure, atomic charge distributions, electronic spectra, natural population analyses and thermodynamic properties at different temperatures have been performed by B3LYP method using LANL2DZ, CEP-121G and CEP-31G basis sets, respectively. The calculated results show that B3LYP/LANL2DZ method can best reproduce the molecular structure. The atomic charge distribution analyses indicate that during forming the complex, the ligand of diethylenetriamine donates negative charges to MoO3 and these charges are accepted by molybdenum（Ⅵ） atom as well as three oxygen atoms. The electronic spectra calculations indicate that B3LYP/ LANL2DZ results are nearest to experimental data among the three methods and electronic transitions are mainly derived from the contribution of bands π→π^＊. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 0.7881^＊10^30 esu.For diethylenetriamino-trioxo-molybdenum（Ⅵ）, density functional theory （DFT） method calculations of the structure, atomic charge distributions, electronic spectra, natural population analyses and thermodynamic properties at different temperatures have been performed by B3LYP method using LANL2DZ, CEP-121G and CEP-31G basis sets, respectively. The calculated results show that B3LYP/LANL2DZ method can best reproduce the molecular structure. The atomic charge distribution analyses indicate that during forming the complex, the ligand of diethylenetriamine donates negative charges to MoO3 and these charges are accepted by molybdenum（Ⅵ） atom as well as three oxygen atoms. The electronic spectra calculations indicate that B3LYP/ LANL2DZ results are nearest to experimental data among the three methods and electronic transitions are mainly derived from the contribution of bands π→π^＊. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 0.7881^＊10^30 esu.

关 键 词：diethylenetriamino-trioxo-molybdenum（Ⅵ） DFT electronic spectra second order optical nonlinearity 

分 类 号：O627.81[理学—有机化学]