Solute-solvent charge transfer in aqueous solution

被引：71
|
作者：
Dal Peraro, M
Raugei, S
Carloni, P
Klein, ML
机构：
[1] Univ Penn, Ctr Mol Modeling, Philadelphia, PA 19104 USA
[2] INFM Democritos Ctr, I-34014 Trieste, Italy
[3] SISSA, ISAS, I-34014 Trieste, Italy
来源：
CHEMPHYSCHEM | 2005年 / 6卷 / 09期
关键词：
charge transfer; density functional calculations; electronic structure; ions; peptides;
D O I：
10.1002/cphc.200500039
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：
(Figure Presented) H bonds as main electron-transfer vehicles: DFT molecular dynamics simulations on the GlyGly peptide in water indicate that solute-solvent interactions appear to involve a significant amount of intermolecular charge transfer at the charged termini (see picture). Similar results are obtained for alkali halide ions in solution. The electronic charge mostly distributes uniformly throughout the H bonds, and it arranges electrostatically when they are absent. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.
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页码：1715 / 1718
页数：4
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