信阳师范学院学报（自然科学版）2012，Vol.25Issue(1)：49-53,5.DOI:10.3969/j.issn.1003-0972.2012.01.011
钴多吡啶配合物[ Co( phen)3]3+和[Co( bpy)3]3+电子吸收光谱的理论研究
Theoretical Study on Electronic Absorption Spectra of Cobalt Polypyridyl Complexes [ Co (phen) 3 ] 3 + and [ Co (bpy) 3 ] 3 +
摘要
Abstract
Full geometry optimizations of two polypyridyl complexes have been carried out in vacuum and in aqueous solution using the density functional theory (DFT) at the B3LYP/LanL2DZ level. The results show that the optimized geometric structures in aqueous solution are in considerable agreement with the experimental results. On the basis of the DFT optimized ground geometry in aqueous solution, the electronic absorption spectra of the two complexes were calculated in aqueous solution and simulated using time dependent DFT (TDDFT) method. The simulated results are in a satisfying agreement with the experimental results, and the properties of intense experimental absorption bands were theoretically explained in detail.关键词
钴多吡啶配合物/电子结构/光谱性质Key words
Co (Ⅲ) complex/ electronics tructure/ spectral property分类
化学化工引用本文复制引用
陈权,苗体方..钴多吡啶配合物[ Co( phen)3]3+和[Co( bpy)3]3+电子吸收光谱的理论研究[J].信阳师范学院学报（自然科学版）,2012,25(1):49-53,5.基金项目
河南省科技计划项目 (092300410207) （092300410207）
