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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry