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.
Highlights
The proton transfer reactions are the simplest but very important in many chemical problems as well as in some biological processes
It seems that the electron density distribution within the hydrogen bond atoms is of essential importance for considerations of the proton transfer reactions
An essential role of basis set has been documented in our considerations of population analysis for hydrogen bonded systems
Summary
The proton transfer reactions are the simplest but very important in many chemical problems as well as in some biological processes. It appears that the low-barrier hydrogen bond (LBHB) for this displacement may play fundamental role in stabilizing intermediates in enzymatic reactions and in energy lowering of transition states [1]. It seems that the electron density distribution within the hydrogen bond atoms is of essential importance for considerations of the proton transfer reactions. Theoretical studies are numerous, most of them is concentrated on the ground state properties.
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