Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium

被引：0
作者：
Agata Martyniak
Pawel Lipkowski
Noel Boens
Aleksander Filarowski
机构：
[1] University of Wrocław,Faculty of Chemistry
[2] Wrocław University of Technology,Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry
[3] Katholieke Universiteit Leuven,Department of Chemistry
来源：
Journal of Molecular Modeling | 2012年 / 18卷
关键词：
Aromaticity; Carbonylamine; Enolimine; Intramolecular hydrogen bond; QTAIM; Tautomeric equilibrium; HOMA;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：257 / 263
页数：6
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