HYDROGEN BOND IN THE H3O(Ph3PO)3+ COMPLEX. FEATURES OF THE ELECTRON DENSITY DISTRIBUTION

A quantum chemical study of the hydrogen bond in the H3O(Ph3PO)(3)(+) complex is carried out using topological methods: quantum theory of atoms in molecules (QTAIM) and of electron localization function (ELF) theory. In the H3O(Ph3PO)(3)(+) 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 H3O(Ph3PO)(3)(+) complex are compared to the topological features of related complexes and the literature data.