THEORETICAL-STUDY OF NCNCO AND ITS ISOMERS

Various cyanates, isocyanates, nitrile oxides, and fulminates substitu ted with CN- or NC- groups, as well as their sulfur and selenium analo gues, were investigated by ab initio calculations at the MP2/6-31G le vel. Equilibrium geometries were determined, and harmonic vibrational frequencies were calculated at these points. Relative stabilities of d ifferent isomers were compared. Transition states connecting the stabl e structures were also investigated, and possible isomerization pathwa ys were suggested.