Theoretical calculations on the electronic structure and absorption spectra of three kinds of Ni(II)complexes with Schiff base ligands
Author(s): LI Jieqiong, ZHAO Qinglan
Pages: 497-503
Year: 2014 Issue: 5
Journal: Chemical Research
Keyword: Schiff base; Ni(II)complexes; TD-DFT; electronic structure; absorption spectra; calculation;
Abstract: Geometry optimizations and frequency calculations of three Ni(II)metal complexes with tetradentate Schiff base ligands in the ground state were performed at B3LYP/6-31 +G (d)-LANL2DZ level,and the characteristics of the stationary points were determined.On the basis of the optimized geometries,the absorption spectra of the three complexes were calculat-ed in N,N-dimethylformamide solvent by using time-dependent density functional theory (TD-DFT)at the TD-B3LYP/6-31+G(d)-LANL2DZ level in association with the polarized continu-um model (PCM).Calculation results indicate that the energy gap between the HOMO and LUMO is enlarged because of the existence of m-methoxyl group,which results in the red-shift of the lowest-lying absorption bands of the three Ni(II)complexes in the sequence of A→B→C.
Pages: 497-503
Year: 2014 Issue: 5
Journal: Chemical Research
Keyword: Schiff base; Ni(II)complexes; TD-DFT; electronic structure; absorption spectra; calculation;
Abstract: Geometry optimizations and frequency calculations of three Ni(II)metal complexes with tetradentate Schiff base ligands in the ground state were performed at B3LYP/6-31 +G (d)-LANL2DZ level,and the characteristics of the stationary points were determined.On the basis of the optimized geometries,the absorption spectra of the three complexes were calculat-ed in N,N-dimethylformamide solvent by using time-dependent density functional theory (TD-DFT)at the TD-B3LYP/6-31+G(d)-LANL2DZ level in association with the polarized continu-um model (PCM).Calculation results indicate that the energy gap between the HOMO and LUMO is enlarged because of the existence of m-methoxyl group,which results in the red-shift of the lowest-lying absorption bands of the three Ni(II)complexes in the sequence of A→B→C.
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