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1 个结果
  • 简介:Theabinitiomolecularorbitalmethodisemployedtostudytheenantioselectivereductionofacetophenonewithboranecatalyzedbythiszolidino[3,4-c]oxazaborolidine.Computationresultshowsthatthecontrollingstepforthereductionisthedecompositionofthecatalyst-alkoxyboraneadductandthereductionleadstoS-alcohols.ThetransitionatateofthehydridetransferfromtheboranemoietytothecarbonylcarbonofacetophenoneisatwistedchairstructurewithaB(2)-N(3)-BBH3-HBH3-CCo-OCO6-memberedring.

  • 标签: 噻唑 Ab inito 量子化学 结构