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Int. J. Mol. Sci. 2003, 4(7), 481-485; doi:10.3390/i4070481

Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular Systems

Institute of Physical and Theoretical Chemistry, Laboratory of Quantum Chemistry, I-30, Wrocław University of Technology, Wyb. Wyspiañskiego 27, 50-370 Wrocław, Poland
Received: 31 March 2003 / Accepted: 9 April 2003 / Published: 25 June 2003
(This article belongs to the Special Issue Proton Transfer Processes)
View Full-Text   |   Download PDF [137 KB, uploaded 19 June 2014]

Abstract

The population analysis of the hydrogen bond atoms was analyzed within the different basis sets for model molecular systems for the ground and low-lying excited electronic states. The Mulliken, Lőwdin and Hirshfeld methods were used in our investigations. It has been shown that normally the proton is transferred, however, in some excited electronic states the hydrogen atom displacement might be responsible for the tautomeric interconversion. View Full-Text
Keywords: hydrogen bonding; proton transfer; population analysis hydrogen bonding; proton transfer; population analysis
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Chojnacki, H. Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular Systems. Int. J. Mol. Sci. 2003, 4, 481-485.

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