二咪唑二甲酸合铜光谱性质的理论研究

摘要

The molecular structures of the ground state of complexes CuL2 and its anion were optimized on the level of density functional theory(DFT B3LYP).The charge distribution and the infrared spectra of these molecules were analyzed.The electronic spectra of the above structures were obtained by the time-dependent density functional theory(TD-DFT).The calculated results showed the electron transition between ground state and excited state mainly arose from the transition from M→L.%采用密度泛函理论（DFT B3LYP）方法,对配合物CuL2及其阴离子进行了结构优化,频率计算,并分析了配合物的电荷布局。在优化得到的稳定构型基础上,采用含时密度泛函理论（TD-DFT）对配合物及其阴离子的电子结构进行计算,获得其吸收光谱。结果表明,电子在基态与激发态间的跃迁,主要是在配体4,5-咪唑二甲酸（L）与中心金属之间的电荷转移,电子从中心金属Cu转移至含N和O的4,5-咪唑二甲酸配体上。