Abstract
The mechanism of the insertion reaction of singlet phosphinidene with hydrogen sulfide has been studied at HF/6-31G(d), MP2(full)/6-31G(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.
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