MECHANISM OF THE ISOMERIZATION BY RING-OPENING AND CLOSING OF SINGLET CYCLOPROPYL NITRENE

The isomerization by ring opening and closing of singlet cyclopropyl nitrene has been studied using RHF method with STO-3G and 6-31G basis sets. The transition state has been obtained. The disrotation-conrotation mechanism has been proposed and discussed with Woodward-Hoffmann rules. Barrier height for the ring opening is 45.64kJ/mol. Triplet cyclopropyl nitrene is calculated which has lower energy than singlet one by 213.94 kJ / mol (6-31 G level), The relative structure data have been given.