The equilibrium conformation of ethyl isocyanate was reinvestigated by molecular orbital calculations using second-order Møller-Plessett perturbation theory and a 6-31G** basis set. It was shown that the inclusion of electron correlation is of crucial importance in the prediction of the equilibrium structure for this molecule. According to the calculations, there are two stable conformers, the gauche and the trans, of which the gauche has lower energy. The cis form does not correspond to a local energy minimum. A new interpretation for the experimental microwave spectra is suggested. The known infrared spectrum was also assigned using frequency calculations.
ASJC Scopus subject areas
- Colloid and Surface Chemistry