An atoms-in-molecules study on selected tautomeric triads

Bibliographic description

punktacja MNiSW [2012 A]: 30

title:	An atoms-in-molecules study on selected tautomeric triads
author:	Zborowski Krzysztof
journal title:	Chemical Physics Letters
volume:	545
issue:	8
date of publication :	2012
pages:	144-147
ISSN:	0009-2614
eISSN:	1873-4448
DOI:	10.1016/j.cplett.2012.07.036
language:	English
journal language:	English
abstract in English:	A new method of investigating tautomeric equilibria is described. The method is based on the partition of the total molecular electronic energies among atoms, according to the quantum theory of the atoms in molecules. We employ our methodology to study several model tautomeric systems, so called tautomeric triads. The differences in the atomic energies between tautomers are exhaustively discussed and general trends in relative stabilities of C, S, N and O atoms calculated in different molecular environments are presented.
affiliation:	Wydział Chemii : Zakład Fizyki Chemicznej
type:	journal article
subtype:	academic paper

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