Computational Study on UV-Vis and CD Spectra of Chiral Schiff Base Ni（ll）, Cu（ll） and Zn（ll） Complexes for Discussion of Induced CD  

作　　者：Chigusa Kominato Takashiro Akitsu 

机构地区：[1]Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo 162-8601, Japan

出　　处：《Journal of Chemistry and Chemical Engineering》2012年第11期957-961,共5页化学与化工（英文版）

摘　　要：Simulated UV-vis and CD （circular dichroism） spectra were obtained for several chiral Schiff base Ni（II）, Cu（II） and Zn（II） complexes by TD-DFT （time dependent-density functional theory）and Z1NDO calculations. Dipole moments for them were also evaluated by ZINDO calculations and revealed that Cu（II） complexes exhibited the largest values than the analogous Ni（II） and Zn（II） complexes. Although these complexes possessed large dipole moments, induced CD by these complexes were observed a Cu（II）-containing metallodendrimer nor Cu-nanoclusters prepared in a PAMAM （polyamidoamine） dendrimer experimentally nevertheless of other related chiral Schiff base Ni（II）, Cu（II）, and Zn（II） complexes. The present results suggested that steric factors of ligands were more important than electronic factors for emerging induced CD bands by supramolecular interactions.

关 键 词：锌(Ⅱ)配合物 SCHIFF碱 CD光谱 镍(Ⅱ) 铜(Ⅱ) UV-VIS 手性 计算 

分 类 号：O614.241[理学—无机化学] O625.632[理学—化学]