Pericyclic and Pseudopericyclic Thermal Cheletropic Decarbonylations: When Can a Pericyclic Reaction Have a Planar, Pseudopericyclic Transition State?

摘要

A series of eight thermal cheletropic decarbonylation show dramatic differences in reaction pathways and in activation energies depending on the molecular orbital topology, as calculated by using ab initio molecular orbital theory (MP2(FC)/6-31G~* optimized geometries and MP4/D95 +ZPE single point energies).