Rebuttal to the Bickelbaupt-Baerends case for steric repulsion causing the staggered conformation of ethane

被引：156
作者：
Weinhold, F [1 ]
机构：
[1] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA
[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 35期
关键词：
conformation analysis; ethane; hyperconjugation; NBO methods; steric hindrance;
D O I：
10.1002/anie.200351777
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Two tenets of qualitative MO theory suggest contradictory explanations of ethane torsional barriers, but only one stands up to rigorous examination (see energy level diagrams). Bickelhaupt and Baerends' defense of the neo-steric four-electron destabilization" concept (right) is shown to be as illusory as its predecessors."
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收藏
页码：4188 / 4194
页数：7
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