Microsolvation of glycine: A DFT study

被引：142

作者：

Bachrach, Steven M. ^{[1
]}

机构：

[1] Trinity Univ, Dept Chem, San Antonio, TX 78212 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 16期

关键词：

D O I：

10.1021/jp711048c

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 [物理化学]; 081704 [应用化学];

摘要：

PBE1PBE/6-311+G(d,p) computations exploring the microsolvation of neutral and zwitterionic glycine are reported. A broad configuration search was performed to identify the lowest energy clusters of glycine with one to seven water molecules. The structures of the clusters are analyzed on the basis of the hydrogen-bonding network established between the water molecules and between water and glycine. Neutral glycine is favored when associated with zero to six water molecules, but with seven water molecules the two structures are isoenergetic.

引用

页码：3722 / 3730

页数：9

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