Microsolvation of glycine: A DFT study

Bachrach  SM

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Microsolvation of glycine: A DFT study

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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.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第16期|3722-3730|共9页
作者
Bachrach SM;
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作者单位

Trinity Univ, Dept Chem, San Antonio, TX 78212 USA;

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原文格式 PDF
正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
DENSITY-FUNCTIONAL THEORY; ZWITTERION-WATER COMPLEX; ELECTRONIC-STRUCTURE; GAS-PHASE; ENERGIES; CONFORMERS; ISOMERS; NUMBER;

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Microsolvation of glycine: A DFT study

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