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."

引用

页码：4188 / 4194

页数：7

共 45 条

[1]

Albright T.A., 1985, ORBITAL INTERACTIONS

[2]

[Anonymous], 1998, ENCY COMPUTATIONAL C

[3]

[Anonymous], 2003, ANGEW CHEM

[4]

[Anonymous], 1975, PMO THEORY ORGANIC C

[5]

Badenhoop JK, 1997, J CHEM PHYS, V107, P5422, DOI 10.1063/1.475149

[6] Natural bond orbital analysis of steric interactions [J].

Badenhoop, JK ;

Weinhold, F .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (14) :5406-5421

[7]

Badenhoop JK, 1999, INT J QUANTUM CHEM, V72, P269, DOI 10.1002/(SICI)1097-461X(1999)72:4<269::AID-QUA9>3.0.CO

[8]

2-8

[9] ORIGIN OF ROTATION AND INVERSION BARRIERS [J].

BADER, RFW ;

CHEESEMAN, JR ;

LAIDIG, KE ;

WIBERG, KB ;

BRENEMAN, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (18) :6530-6536

[10] The case for steric repulsion causing the staggered conformation of ethane [J].

Bickelhaupt, FM ;

Baerends, EJ .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (35) :4183-4188

← 1 2 3 4 5 →