Ab Initio Study of the Ring Expansion of Phenylnitrene and Comparison with the Ring Expansion of Phenylcarbene

摘要

The rearrangement of singlet phenylnitrene (1a) to 1-azacyclohepta-1, 2, 4, 6-tetraene (3a) has been studied computationally, using the CASSCF and CASPT2N methods in conjunction with the 6-31G~*, cc-pVDZ, and 6-311G- (2d,p) basis sets. Ring expansion from the ~1A_2 state of 1a is predicted to occur in two steps via 7-azabicyclo[4.1.0]- hepta-2, 4, 6-triene (2a) as an intermediate.