采用密度泛函理论(DFT B3LYP)方法,对配合物CdL2及其两种水合物基态结构进行优化,得到了稳定的几何结构.在此基础上,对分子的电荷布局进行了分析,并对分子的红外光谱进行了计算,得到了分子的光谱数据.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)计算电子光谱.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Cd转移至含N和O的4,5-咪唑二甲酸配体上.%The molecular structures of the ground state of complexes CdL2 and its hydrates were optimized with 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 abtained by the time-dependent density functional theory (TD-DFT). The calculated results show the electron transition between ground state and excited state mainly arise from the transition from M→L.
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