Theoretical calculations on the cycloreversion of oxetane radical cations

被引：13
|
作者：
Izquierdo, MA
Domingo, LR
Miranda, MA
机构：
[1] Univ Politecn Valencia, CSIC, Inst Tecnol Quim, Dept Quim, Valencia 46022, Spain
[2] Univ Valencia, Inst Ciencia Mol, Dept Quim Organ, E-46100 Valencia, Spain
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 11期
关键词：
D O I：
10.1021/jp045832o
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The molecular mechanism for the cycloreversion of oxetane radical cations has been studied at the UB3LYP/6-31G* level. Calculations support that the cycloreversion takes place via a concerted but asynchronous process, where C-C bond breaking at the transition state is more advanced than O-C breaking. This allows a favorable rearrangement of the spin electron density from the oxetane radical cation (with the spin density located mainly on the oxygen atom) to the alkene radical cation which is one of the final products. Inclusion of solvent effects does not modify the gas-phase results.
引用
收藏
页码：2602 / 2607
页数：6
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