The ab initio structures of CH3PCO, CH3OCP and their sulphur and selenium derivatives

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Abstract

The equilibrium geometries of the molecules CH3PCX and CH3XCP (X = O, S, Se) have been calculated using second-order Møller-Plessett perturbation theory. All molecules are strongly bent and rigid. Comparisons are made with the corresponding cyanates and isocyanates. Harmonic vibrational frequencies for the oxygen derivatives have also been calculated at the MP2 level.

Original languageEnglish
Pages (from-to)39-42
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume303
Issue numberC
DOIs
Publication statusPublished - Jan 14 1994

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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