THE CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF GLYCINE - A THEORETICAL-STUDY

被引：247

作者：

JENSEN, JH ^{[1
]}

GORDON, MS ^{[1
]}

机构：

[1] N DAKOTA STATE UNIV, DEPT CHEM, FARGO, ND 58105 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1991年 / 113卷 / 21期

关键词：

D O I：

10.1021/ja00021a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The conformational potential energy surface of nonionized glycine has been studied by using ab initio (6-31G*, STO-2G) and semiempirical (AM1, PM3) methods. The MP2/6-31G* parallel-to RHF/6-31G* potential energy surface was then used to calculate the Boltzmann equilibrium distribution and kinetics of conformational interconversion at various temperatures. The results of this study are compared to previous computational and experimental investigations of gas-phase glycine.

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页码：7917 / 7924

页数：8

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