Theoretical studies on the photochemical reaction mechanisms of o-xylylene. Effects of phenyl group for electrocyclic reaction mechanism
Abstract
The potential energy surfaces (PESs) of the electrocyclic reactions of o-xylylene at the ground and the lowest excited states are calculated by CASSCF molecular orbital and MRMP2 methods. The lowest excited state geometry of o-xylylene has C2v symmetry and is about 65 kcal mol−1 in energy above the ground state. The PESs in the vicinity of the conical intersection are different from those of the electrocyclic reaction of