The study of the isomerization of bicyclo[6.1.0]nona-3,5-diene into bicyclo-[6.1.0]nona-2,4-diene by ab initio and density functional theory (DFT) methods

摘要

The activation energies for the bicyclo[6.1,0]nonadicnes isomerization into bicyclo[6.1.0]nona-2,4-dicne are computed with both the ab initio and density functional theory (DFT) methods supporting the non-local BLYP/6-31G* theory level is acceptible for studying these systems.