Methyl group rotation driven by proton transfer through a long-range chemical interaction

被引：19
|
作者：
Ushiyama, H [1 ]
Takatsuka, K [1 ]
机构：
[1] Univ Tokyo, Grad Sch Arts & Sci, Dept Basic Sci, Komae, Tokyo 1538902, Japan
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 08期
关键词：
ab initio calculations; conformation analysis; hyperconjugation; proton transfer; tautomerism;
D O I：
10.1002/anie.200461459
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Coupling drives the rotation: A theoretical study of proton-transfer dynamics of 5-methyltropolone (5MTR) has identified a long-range mechanical interaction. Methyl group rotation can be driven by proton transfer because of coupling between hyperconjugation and tautomerization within 5MTR (see HOMO-LUMO interaction). A quantum-mechanical mechanism is presented in which this molecule undergoes a conformational change. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：1237 / 1240
页数：4
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