Solute–Solvent Charge Transfer in Aqueous Solution
2005; Wiley; Volume: 6; Issue: 9 Linguagem: Inglês
10.1002/cphc.200500039
ISSN1439-7641
AutoresMatteo Dal Peraro, Simone Raugei, Paolo Carloni, Michael L. Klein,
Tópico(s)Electrochemical Analysis and Applications
ResumoChemPhysChemVolume 6, Issue 9 p. 1715-1718 Communication Solute–Solvent Charge Transfer in Aqueous Solution Matteo Dal Peraro Dr., Matteo Dal Peraro Dr. [email protected] Center for Molecular Modeling, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104, USA, Fax: (+1) 215-573-6233Search for more papers by this authorSimone Raugei Dr., Simone Raugei Dr. International School for Advanced Studies, SISSA-ISAS and INFM-Democritos Center, via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorPaolo Carloni Prof., Paolo Carloni Prof. International School for Advanced Studies, SISSA-ISAS and INFM-Democritos Center, via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorMichael L. Klein Prof., Michael L. Klein Prof. [email protected] Center for Molecular Modeling, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104, USA, Fax: (+1) 215-573-6233Search for more papers by this author Matteo Dal Peraro Dr., Matteo Dal Peraro Dr. [email protected] Center for Molecular Modeling, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104, USA, Fax: (+1) 215-573-6233Search for more papers by this authorSimone Raugei Dr., Simone Raugei Dr. International School for Advanced Studies, SISSA-ISAS and INFM-Democritos Center, via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorPaolo Carloni Prof., Paolo Carloni Prof. International School for Advanced Studies, SISSA-ISAS and INFM-Democritos Center, via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorMichael L. Klein Prof., Michael L. Klein Prof. [email protected] Center for Molecular Modeling, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104, USA, Fax: (+1) 215-573-6233Search for more papers by this author First published: 05 September 2005 https://doi.org/10.1002/cphc.200500039Citations: 70Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Graphical Abstract 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. Supporting Information Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2267/2005/z500039_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. References 1 1aM. 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