Dissecting the nature of halogen bonding interactions from energy decomposition and wavefunction analysis
Dissecting the nature of halogen bonding interactions from energy decomposition and wavefunction analysis
复制标题
从能量分解和波函数分析剖析卤素键相互作用的本质
DOI：
--
复制
发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Zhong Ai
中科院分区：
文献类型：
--
作者：
Zhong Ai
用总能量分解分析和分子中原子的量子理论研究了卤素键合配合物：CF3X···A(CH3)n，其中X=0、B、B、I；A=N、P或O，S；n=0、1、2、3。QTAIM结果表明，闭合壳层相互作用是以卤键为特征的。EDA结果表明交换相关能比静电势起主要作用；与静电势相比，空间能对总相互作用能的贡献较小。图表摘要
Halogen-bonded complexes: CF3X···A(CH3)n where X = Cl, Br, I; A = N, P or O, S; n = 0, 1, 2, 3 are investigated through the total energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM). QTAIM results show that the closed-shell interactions are characteristic of a halogen bond. EDA results indicate the predominant role of the exchange–correlation energy rather than the electrostatic potential; compared with the electrostatic potential, the steric energy makes less important contributions to the total interaction energy.Graphical abstract