Exploration of pericyclic reaction transition structures by quantum mechanical methods: Competing concerted and stepwise mechanisms

K. N. Houk, Brett R. Beno, Maja Nendel, Kersey Black, Hi Young Yoo, Sarah Wilsey, Jeehiun K. Lee

Research output: Contribution to journalArticlepeer-review

133 Scopus citations

Abstract

Density functional theory and multiconfigurational SCF calculations have been applied to a number of pericyclic reactions, including cycloadditions, electrocyclizations and sigmatropic shifts. Emphasis is on the competition between concerted and stepwise mechanisms, comparisons of computed and experimental activation energies and isotope effects, and the performance of MP2, CASSCF and DFT calculations. Various diradical processes, such as the vinylcyclopropane rearrangement and cyclobutane isomerizations, were also studied to test the performance of DFT with diradical processes.

Original languageEnglish (US)
Pages (from-to)169-179
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume398-399
DOIs
StatePublished - Jun 30 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Keywords

  • B3LYP
  • Cycloadditions
  • DFT calculations
  • Diradical intermediates
  • Sigmatropic shifts
  • Transition structures

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