苯并咪唑羧酸及其碱土金属配合物电子光谱性质的含时密度泛函及其概念密度泛函研究

用密度泛函理论(DFT)以及B3 LYlP泛函在6-311++G**水平上,对苯并咪唑羧酸(L)及其3种碱土金属配合物ML(M=Mg,Ca,Ba)的基态(S0)结构进行优化,用含时密度泛函理论(TD-DFT)在6-311++G**水平下计算其吸收光谱.用单激发组态相互作用(CIS)法在HF/6-31+G*上优化其最低激发单重态(S1)的几何结构,用ID-DFT B3IYP/6-311++G**计算其发射光谱.结果表明,配体L与M(Ⅱ)结合成ML后,随原子序数的增大(Mg

Electronic spectrum properties of diacetic acid and its alkaline earth metal complexes:a TD-DFT and conceptant DFT study

The structures of 1-(carboxymethyl)-1,3-benzimidazol-3-ium-3-acetate(L) with alkaline earth metal(M=Mg,Ca,Ba) complexs(ML) were optimized in the ground state using B3LYP/6-311++G** methods,and absorption spectra based on the above structures were obtained by the time-dependent density functional theory(TD-B3LYP) with the 6-311++G** basis set.At the same time,the molecular structures of the first singlet excited state for L and its derivatives ML were optimized by HF-CIS/6-31+G*,and the EL peak could be obta...