CAJ | 학술논문

采用密度泛函理论（DFT ），在PBE0／6‐31＋G（d）‐LANL2DZ水平下优化了Ni和Pd两种金属配合物A和B的基态几何构型，并在相同水平下进行了频率分析以确认都是实频。利用含时密度泛函理论（TD‐DFT ）和极化连续介质模型（PCM ），在TD‐PBE0／6‐31＋G（d）‐LANL2DZ水平下，计算了配合物A和B在二氯甲烷溶剂中的电子结构和吸收光谱。计算结果表明，与中心配位原子Pd相比，Ni较强的配位作用使配合物A具有较小的HOMO‐LUMO能级差，从而导致配合物A的最大吸收波长发生红移。
채용밀도범함이론（DFT ），재PBE0／6‐31＋G（d）‐LANL2DZ수평하우화료Ni화Pd량충금속배합물A화B적기태궤하구형，병재상동수평하진행료빈솔분석이학인도시실빈。이용함시밀도범함이론（TD‐DFT ）화겁화련속개질모형（PCM ），재TD‐PBE0／6‐31＋G（d）‐LANL2DZ수평하，계산료배합물A화B재이록갑완용제중적전자결구화흡수광보。계산결과표명，여중심배위원자Pd상비，Ni교강적배위작용사배합물A구유교소적HOMO‐LUMO능급차，종이도치배합물A적최대흡수파장발생홍이。
Density functional theory (DFT ) was employed to optimize the ground‐state struc‐tures of Ni(II) and Pd(II) complexes (A and B) with the specific PBE0 functional and the mixed 6‐31+G(d)‐LANL2DZ basis set .And the frequencies were calculated at the same level to confirm that all optimized geometries show no imaginary frequency .The electronic struc‐tures and absorption spectra of the two complexes A and B were evaluated by using time‐de‐pendent density functional theory (TD‐DFT ) in dichloromethane solvent associated with the polarized continuum model (PCM) at the TD‐PBE0/6‐31+ G(d)‐LANL2DZ level .The result indicates that the stronger coordination of Ni(II) as compared to the Pd(II) will decrease the energy gap between HOMO and LUMO for complex A .Consequently ,the maximum absorp‐tion wavelength of complex A presents a red shift .