Ab initio predictions of the lowest electronic states, structures vibrational frequencies of phenylphosphinidene

Academic Article

Abstract

  • The singlet-triplet energy splitting of phenylphosphinidene is predicted to be -21 kcal/mol at the Davidson corrected TC-CISD/6-31G* / /CISD/6-31G* level of theory. The ΔEs-t of phenylphosphinidene is the same as that of phenylnitrene, which also has a triplet ground state. The open-shell singlet and closed shell singlet states reverse their order when the group 15 elements is changed from N to P. Comparisons between NR and PR (R H, methyl and phenyl) show that the phenyl group strongly stabilizes the S0 state of phenylnitrene whereas there is no significant change in ΔEs-t for phenylphosphinidene. Methyl substitution leaves Δs-t unchanged for both nitrene and phosphinidene. © 1995.
  • Authors

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    Digital Object Identifier (doi)

    Author List

  • Hamilton TP; Willis AG; Williams SD
  • Start Page

  • 59
  • End Page

  • 65
  • Volume

  • 246
  • Issue

  • 1-2