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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