Abstract
Stationary points on the lowest energy spin-singlet potential energy surface of CF 2NP are characterized using correlated ab initio electronic structure methods. The geometrical parameters and harmonic vibrational frequencies of six new local minima, besides the previously studied cyanodifluorophosphine, are identified at the MP2/cc-pVDZ level. Relative energies are obtained at the CCSD(T)/cc-pVTZ level. It is shown that difluorophosphaazirine, isocyanodifluorophosphine and one additional isomer are stable, relative to dissociation products. Two of the six new isomers are metastable, and the remaining isomer is nearly isenergetic with the dissociation products. All relevant isomerization transition states have been located and show that the three thermodynamically stable isomers may also be expected to be reasonably stable kinetically.
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