Dipole-bound anions of glycine based on the zwitterion and neutral structures

被引：133

作者：

Gutowski, M ^{[1
]}

Skurski, P

Simons, J

机构：

[1] Pacific NW Natl Lab, Richland, WA 99352 USA

[2] Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

[3] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 122卷 / 41期

关键词：

D O I：

10.1021/ja001658f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The instability of the zwitterion structure of glycine is significantly reduced by the attachment of an excess electron as a result of which a local minimum develops on the anionic potential energy surface for the zwitterion structure. However, the global anionic minimum, which is lower by 9 kcal/mol, corresponds to a singly hydrogen-bonded nonzwitterion structure. The vertical electron detachment energies for these two dipole-bound zwitterion and nonzwitterion structures are 3175 and 668 cm(-1), respectively.

引用

页码：10159 / 10162

页数：4

共 29 条

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