钴多吡啶配合物Co（phen）33+和Co（bpy）33+电子吸收光谱的理论研究
Theoretical Study on Electronic Absorption Spectra of Cobalt Polypyridyl Complexes Co（phen）33+ and
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摘要: 采用密度泛函理论,在B3LYP/LanL2DZ水平上,在真空和溶液中对两个钴多吡啶配合物的几何结构进行了优化.结果表明在溶液中优化的几何结构和实验结果吻合较好.以在溶液中优化的几何结构为基础,用含时密度泛函(TDDFT)方法计算配合物的电子吸收光谱,并模拟配合物的电子吸收光谱图.模拟结果和实验结果吻合较好,说明溶剂效应对带有较多正电荷的钴(III)多吡啶配合物的电子吸收光谱影响较大,同时对实验测得的强的吸收带进行了详细解释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 t...
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