Theoretical study of the insertion reaction of singlet phosphinidene with hydrogen sulfide

The mechanism of the insertion reaction of singlet phosphinidene with hydrogen sulfide has been studied at HF/6-31G(d), MP2(full)/6-31 G(d) and CCSD(T)/6-311 + G(d, p) levels, taking place through a three-membered ring transition state. The thermodynamic and kinetic properties of this reaction channel in the temperature range of 100-1500K have been studied, and it is concluded that the reaction is thermodynamically favoured at low temperature and kinetically favoured at high temperature.