摘要
本文在理论层面上研究了OX_(2)(X=F,Cl,Br,I,At)分子的电子结构,结果表明其中存在离域π_(3)^(6)键,氧原子采取sp^(2)杂化方式,与价层电子对互斥理论预测的结果不符.提出了离域稳定化能衡量形成离域π_(3)^(6)键对能量降低的贡献,证实离域π_(3)^(6)键对分子结构起到了额外的稳定作用.这些现象可以总结为一种配位效应.
OX_(2)(X=halogen)molecules was studied theoretically.Calculation results show that delocalizedπ_(3)^(6) bonds exist in their electronic structures and O atoms adopt the sp^(2) type of hybridization,which violates the prediction of the valence shell electron pair repulsion theory of sp^(3) type.Delocalization stabilization energy is proposed to measure the contribution of delocalizedπ_(3)^(6) bond to energy decrease and proves to bring extra-stability to the molecule.These phenomena can be summarized as a kind of coordinating effect.
作者
汤义涵
杨普
陈梦圆
王钰如
王佳鑫
徐嘉伟
Yi-han Tang;Pu Yang;Meng-yuan Chen;Yu-ru Wang;Jia-xin Wang;Jia-wei Xu(School of Petrochemical Engineering,Changzhou University,Changzhou 213164,China;Jiangsu Key Laboratory of New Power Batteries,Jiangsu Collaborative Innovation Center of Biomedical Functional Materials,School of Chemistry and Materials Science,Nanjing Normal University,Nanjing 210023,China;Jiangsu Key Laboratory of Numerical Simulation of Large Scale Complex System,Nanjing Normal University,Nanjing 210023,China)
基金
supported by the Provincial Innovation and Entrepreneurship Training Program of Jiangsu Province(No.201910319079Y)。
关键词
理论和计算化学
价层电子对互斥理论
离域Π键
离域稳定化能
一氧化二卤
Theoretical and computational chemistry
Valence shell electron pair repulsion theory
Delocalizedπbond
Delocalization stabilization energy
Dihalogen monoxide
