Abstract
The structures, energies, vibrational frequencies and the polymerization pathways of isocyanic acid, HNCO, into various chain polymers consisting of up to 15 HNCO molecules have been investigated by the semi-empirical PM3/VSTO-3G(d) method and by ab initio HF and MP2 calculations employing the 6-31G(d,p) basis set. In accord with earlier literature studies, it was found that the most stable structure of isocyanic acid is not linear and the polymerization of HNCO to oxo (keto) cyanuric acid is thermodynamically the most favorable.
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