大学化学2023，Vol.38Issue(11)：267-275,9.DOI:10.3866/PKU.DXHX202303055
多种碳正离子的结构和稳定性问题的探讨
A Discussion on the Structure and Stability of Various Carbocations
摘要
Abstract
The structures and energies of various common carbocations,allylic carbocations,and particularly stableα-amino and α-hydroxyl carbocations were calculated using DFT(density functional theory).The results showed that common carbocations are stabilized by the formation of supercovalent structures,rearrangement,and superconjugation effects,whereas allylic carbocations are stabilized by conjugate effects.The stabilities of α-hydroxyl and α-amino carbocations are particularly high and are equivalent to or higher than that of cyclopropylene carbocation.Finally,different methods of carbocation stabilization using amino and hydroxyl groups are suggested.关键词
碳正离子/超共轭效应/超共价结构/密度泛函理论计算Key words
Carbocation/Hyperconjugation effect/Super covalent structure/DFT calculation分类
社会科学引用本文复制引用
王文峰,袁耀锋..多种碳正离子的结构和稳定性问题的探讨[J].大学化学,2023,38(11):267-275,9.基金项目
教育部2022年度基础学科拔尖计划2.0研究课题(2022114). （2022114）
