Title: Electron-topological, energetic and pi-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium
Authors: Martyniak, Agata ×
Lipkowski, Pawel
Boens, Noël
Filarowski, Aleksander #
Issue Date: Jan-2012
Publisher: Springer
Series Title: Journal of Molecular Modeling vol:18 issue:1 pages:257-263
Abstract: The ketoenamine-enolimine tautometic equilibrium has been studied by the analysis of aromaticity and electron-topological parameters. The influence of substituents on the energy of the transition state and of the tautomeric forms has been investigated for different positions of chelate chain. The quantum theory of atoms in molecules method (QTAIM) has been applied to study changes in the electron-topological parameters of the molecule with respect to the tautomeric equilibrium in intramolecular hydrogen bond. Dependencies of the HOMA aromaticity index and electron density at the critical points defining aromaticity and electronic state of the chelate chain on the transition state (TS), OH and HN tautomeric forms have been obtained.
ISSN: 1610-2940
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Imaging and Photonics
× corresponding author
# (joint) last author

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