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

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

Received: 31 March 2003; Accepted: 9 April 2003 / Published: 25 June 2003
(This article belongs to the Special Issue Proton Transfer Processes)
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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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

AMA Style

Chojnacki H. Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular Systems. International Journal of Molecular Sciences. 2003; 4(7):481-485.

Chicago/Turabian Style

Chojnacki, Henryk. 2003. "Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular Systems." Int. J. Mol. Sci. 4, no. 7: 481-485.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert