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The mechanism of the dimerisation of HNCO was investigated using the ab initio method. The barrier heights, reaction energies and geometrical parameters of the reactants, intermediates and transition state, and products were studied. It was found that there were possibly three reaction channels. The B3LYP 6-311++G(3df,2p)//CCSD(T) 6-311++G(d,p) calculated barriers showed that the reaction of formation of four-membered ring O=CNHNHC=O was more favourable than the formation of CO2 or CO. The formation of carbon monoxide from the dimerisation of isocyanic acid was a new pathway. Its rate constant was very small, k = 2.6210–19 cm3/molecule/s at 2,500 K and 1 atm, which was about 2,000 times as small as the rate constant of formation of CO with a bimolecular mechanism of HNCO with Ar.

Thermokinetic study of the formation of carbon monoxide in the dimerization of isocyanic acid