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Quantum-mechanical study of 10-R-9-borabicyclo[3.3.2]decane alkene hydroboration

Academic Article
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Overview

related to degree

  • Chen, Ming, Ph.D. in Organic Chemistry, Scripps Research 2007 - 2012

authors

  • Ess, D. H.
  • Kister, J.
  • Chen, Ming
  • Roush, William

publication date

  • November 2009

journal

  • Journal of Organic Chemistry  Journal

abstract

  • Density functional theory and correlated ab initio quantum mechanical methods were used to locate and analyze alkene hydroboration transition structures for 10-R-9-borabicyclo[3.3.2]decane reagents. Transition-state ensembles quantitatively modeled enantioselectivity for hydroboration of cis-, trans-, and gem-disubstituted alkenes in excellent agreement with experiment. The 10-R group and borabicyclo[3.3.2]decane ring conformation effects were analyzed to understand the origin of asymmetric selectivity.

subject areas

  • Alkenes
  • Bicyclo Compounds
  • Computer Simulation
  • Models, Chemical
  • Quantum Theory
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Identity

PubMed Central ID

  • PMC2803351

International Standard Serial Number (ISSN)

  • 0022-3263

Digital Object Identifier (DOI)

  • 10.1021/jo901737d

PubMed ID

  • 19824624
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Additional Document Info

start page

  • 8626

end page

  • 8637

volume

  • 74

issue

  • 22

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