Successive protonation of phosphate (PO4/3-), thiophosphate (PSO3/3-), and selenophosphate (PSeO3/3-)

J. C. Vank, H. Henry-Riyad, I. G. Csizmadia

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Abstract

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.

Original languageEnglish
Pages (from-to)267-286
Number of pages20
JournalJournal of Molecular Structure: THEOCHEM
Volume504
Issue number1-3
DOIs
Publication statusPublished - Jun 12 2000

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Keywords

  • Ab initio MO study
  • Bader's electron density analysis
  • DFT
  • Multidimensional conformational analysis
  • Phosphate
  • Selenophosphate
  • Thiophosphate

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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