The case for steric repulsion causing the staggered conformation of ethane

被引：246

作者：

Bickelhaupt, FM ^{[1
]}

Baerends, EJ ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Fac Sci, Afdeling Theoret Chem, Scheikundig Lab, NL-1081 HV Amsterdam, Netherlands

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 35期

关键词：

conformation analysis; electronic structure; ethane; rotation barrier; steric hindrance;

D O I：

10.1002/anie.200350947

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The barrier to rotation in ethane (see picture) is considered a prototypical case of steric hindrance. This view has been recently contradicted, and hyperconjugation has been put forward as the right explanation. The authors argue that there is no reason to abandon the steric repulsion explanation, and discuss why different electronic structure analyses yield different views.

引用

页码：4183 / 4188

页数：6

共 28 条

[21] NEW COUMARIN DYES WITH RIGIDIZED STRUCTURE FOR FLASHLAMP-PUMPED DYE LASERS
REYNOLDS, GA
DREXHAGE, KH
[J]. OPTICS COMMUNICATIONS, 1975, 13 (03) : 222 - 225
[22] NATURAL BOND ORBITAL ANALYSIS OF INTERNAL-ROTATION BARRIERS AND RELATED PHENOMENA
REED, AE
WEINHOLD, F
[J]. ISRAEL JOURNAL OF CHEMISTRY, 1991, 31 (04) : 277 - 285
[23] Schreiner PR, 2002, ANGEW CHEM INT EDIT, V41, P3579, DOI 10.1002/1521-3773(20021004)41:19<3579::AID-ANIE3579>3.0.CO
[24] 2-S
[25] BOND-FUNCTION ANALYSIS OF ROTATIONAL BARRIERS - ETHANE
SOVERS, OJ
KERN, CW
PITZER, RM
KARPLUS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (06) : 2592 - &
[26] Chemistry - A new twist on molecular shape
Weinhold, F
[J]. NATURE, 2001, 411 (6837) : 539 - 541
[27] CO, CS, N2, PF3, AND CNCH3 AS SIGMA-DONORS AND PI-ACCEPTORS - THEORETICAL-STUDY BY THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD
ZIEGLER, T
RAUK, A
[J]. INORGANIC CHEMISTRY, 1979, 18 (07) : 1755 - 1759
[28] THEORETICAL-STUDY OF THE ETHYLENE-METAL BOND IN COMPLEXES BETWEEN CU+, AG+, AU+, PT-0, OR PT-2+ AND ETHYLENE, BASED ON THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD
ZIEGLER, T
RAUK, A
[J]. INORGANIC CHEMISTRY, 1979, 18 (06) : 1558 - 1565

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