Accelerations in the Lactonization of Trimethyl Lock Systems Aredue to Proximity Orientation and not to Strain Effects
Date
2009-02-10
Authors
Karaman, Rafik
Journal Title
Journal ISSN
Volume Title
Publisher
Hindawi Publishing Corporation
Abstract
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.