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- W990418632 abstract "采用量子化学方法,通过MCH2X…ClF（M=Cu,Ag,Au;X=F,Cl,Br）和CH3X…ClF两类复合物的对比,探讨了过渡金属对卤键相互作用强度的影响.CH3X…ClF复合物只有卤键相互作用,而优化MCH2X…ClF复合物除了得到一种只含有卤键相互作用的构型外,还得到一种含有过渡金属和Cl原子相互作用的稳定构型.含有过渡金属的复合物稳定性明显增加,Ag取代的复合物稳定性增加最为明显,Cu次之,Au最不明显.X原子最负分子表面静电势（MEP）减小是复合物稳定性增加的根本原因.利用自然键轨道（NBO）及分子中原子（AIM）分析进一步对体系的分子间相互作用进行了探讨.二阶稳定化能与键鞍点处拓扑性质的计算结果与相互作用能符合得很好." @default.
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- W990418632 date "2012-01-01" @default.
- W990418632 modified "2023-10-18" @default.
- W990418632 title "Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)" @default.
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- W990418632 doi "https://doi.org/10.3866/pku.whxb201203261" @default.
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