Accelerations in the Lactonization of Trimethyl Lock Systems Are due to Proximity Orientation and not to Strain Effects

摘要

DFT at B3LYP/6-31G(d, p) and HF at 6-31G and AM1 semiempirical calculations of thermodynamc and kinetic parameters for the trimethyl lock system (an important enzyme model) indicate that the remarkable enhancement in the lactonizations is largely the result of a proximity orientation as opposed to the currently advanced strain effect.