The effect of replacing oxygen with sulphur and selenium has been investigated in terms of successive protonation of phosphate (PO4/(3(-))), thiophosphate (SPO3/(3(-))), and selenophosphate (SePO3/(3(-)). Ab initio conformational analysis has been performed on the partially protonated HPO4/(2(-)), HPSO3/(2(-)), HPSeO3/(2(-)), as well as on H2PO4/((-)), H2PO3/((-)), and H2PSe3/((-)), and fully protonated species. Topological analysis of the electron density has been performed by Bader's Atoms in Molecule (AIM) approach. (C) 2000 Elsevier Science B.V.
- Ab initio MO study
- Bader's electron density analysis
- Multidimensional conformational analysis
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry