Theoretical Investigation on the Origin of Alpha-effect in the Bimolecular-elimination Reactions

Project: Research

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Researcher(s)

  • Ning Bew WONG (Principal Investigator / Project Coordinator)
  • Wai Kee LI (Co-Investigator)

Description

In an effort to reveal the existence and origin of the alpha-effect in base-induced bimolecular elimination (E2) reactions, more than 500 1,2-E2 and 1,4-E2 model reactions, including a series of normal bases (without adjacent lone pair electrons) or alpha-bases (with adjacent lone pair electrons) with substrates, will be investigated using MP2 and high-level Gaussian-2(+) [G2(+)] methods. The accuracy of the computational approach will be assessed by a comparison with the available experimental data. The results will shed light to the origin of the alpha-effect in E2 reactions. Moreover, the information from this study will help to better understand the origin of the alpha-effect in SN2 reactions, which has been a matter of debate for many years. The calculated results may also be applied to raise the regio-selectivity of E2 reactions.

Detail(s)

Project number7002334
Grant typeSRG
StatusFinished
Effective start/end date1/04/082/03/10