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Journal of Structural Chemistry

2010 year, number 1

HYDROGEN BOND IN THE COMPLEX. FEATURES OF THE ELECTRON DENSITY DISTRIBUTION

I. V. Drebushchak, S. G. Kozlova
Keywords: hydrogen bond, hydroxonium ion, quantum theory of atoms in molecules, QTAIM, electron localization function, ELF
Pages: 172-175

Abstract

A quantum chemical study of the hydrogen bond in the complex is carried out using topological methods: quantum theory of atoms in molecules (QTAIM) and of electron localization f unction (ELF) theory. In the complex, three lone electron pairs on the oxygen atom in Ph3PO are found to be combined in one ELF basin, and they all participate in the hydrogen bond formation. The observed topological features of the complex are compared to the topological features of related complexes and the literature data.