A theoretical investigation of hydride bridging in chiral oxazaborolidine-borane adducts: The importance of electron correlation

Lynda P. Linney, Christopher R. Self, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)813-816
Number of pages4
JournalTetrahedron: Asymmetry
Volume5
Issue number5
DOIs
Publication statusPublished - 1 May 1994

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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