OX2(X=F,Cl,Br,I,At)中的离域π3~6键(英文)

被引:0
|
作者
汤义涵 [1 ]
杨普 [2 ]
陈梦圆 [2 ]
王钰如 [1 ]
王佳鑫 [2 ]
徐嘉伟 [2 ,3 ]
机构
[1] 常州大学石油化工学院
[2] 南京师范大学化学与材料科学学院江苏省新型动力电池重点实验室江苏省生物医药功能材料协同创新中心
[3] 南京师范大学江苏省大规模复杂系统数值模拟重点实验室
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;
D O I
暂无
中图分类号
O641.4 [络合物化学(配位化学)];
学科分类号
摘要
本文在理论层面上研究了OX2(X=F,Cl,Br,I,At)分子的电子结构,结果表明其中存在离域π3~6键,氧原子采取sp2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π3~6键对能量降低的贡献,证实离域π3~6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.
引用
收藏
页码:542 / 577
页数:36
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