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

摘要

For diethylenetriamino-trioxo-molybdenum(Ⅳ), 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 diethyl-enetriamine donates negative charges to MoO_3 and these charges are accepted by molybdenum(Ⅳ) 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.