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采用混合密度泛函方法,对一系列包含金属离子(Cr2+、W2+、Fe2+、Ru2+、Cd2+、Cu+、Ag+、Au+、In+、Tl+、Li+、Na+)的咪唑基三核金夹心化合物基态分子结构进行了优化;并采用含时密度泛函方法对这些夹心化合物的垂直激发态进行研究,描述了与发光过程相关的前线分子轨道特征.计算结果表明:夹心金属离子与三核金分子间的成键距离明显小于相应的范德华距离,并且大多数夹心离子可引起激发峰显著红移.
A series of ground-state molecular structures of imidazolyl trinuclear gold chelate compounds containing metal ions (Cr2 +, W2 +, Fe2 +, Ru2 +, Cd2 +, Cu +, Ag +, Au +, In +, Tl +, Li +, Na +) were carried out using mixed density functional theory The vertical excited states of these sandwich compounds were studied by using time-dependent density functional theory, and the frontier molecular orbital characteristics related to the luminescence process were described. The calculation results show that the bonding between the sandwich metal ions and the trinuclear gold molecules The distance is significantly less than the corresponding van der Waals distance, and most of the sandwich ions cause a significant redshift of the excitation peak.