Molecular-orbital calculations performed using the ab initio MP2/6-31G** and semi-empirical AMI methods predict hydride bridging to be favoured in oxazaborolidine-borane adducts, in agreement with experiment but in contrast to the ab initio HF/6-31G** method. These results indicate the importance of electron correlation effects for a correct theoretical description of the structure and energies of these bridged species of importance for mechanistic studies of asymmetric induction by chiral oxazaborolidine-borane adducts.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry