Hyperconjugation versus intramolecular hydrogen bond: origin of the conformational preference of gaseous glycine

被引：27

作者：

Wang, WZ

Pu, XM

Zheng, WX

Wong, NB

Tian, AM ^{[1
]}

机构：

[1] Sichuan Univ, Fac Chem, Chengdu 610064, Sichuan, Peoples R China

[2] City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 370卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(03)00072-1

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：

Three experimentally detected low-energy conformers of gaseous glycine are selected as models to investigate the origin of the conformational preference of nonionized glycine, employing the atoms in molecules (AIM) and natural bond orbital (NBO) analysis methods. At the B3LYP/6-311++G(3d,3p) theory level, it is found that the importance of intramolecular hydrogen bond was overemphasized in the previous studies and it is hyperconjugation not intramolecular hydrogen bond that determines the order and relative energy of the conformers considered in this Letter. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：147 / 153

页数：7

共 32 条

[1] DESCRIPTION OF CONJUGATION AND HYPERCONJUGATION IN TERMS OF ELECTRON DISTRIBUTIONS [J].