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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
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
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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.
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.
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.