A dynamic reaction coordinate approach to ab initio reaction pathways

Application to the 1,5 hexadiene Cope rearrangement

S. A. Maluendes, Michel Dupuis

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

A modified dynamic reaction coordinate algorithm for tracing reaction paths is implemented in the framework of ab initio molecular orbital calculations. This method requires fewer energy and gradient evaluations than the traditional intrinsic reaction coordinate methodology and produces reaction pathways of acceptable accuracy. The approach is applied to the 1,5 hexadiene Cope rearrangement for which we trace the pathways passing through the chair and boat transition states. Analysis of the lowest energy pathway indicates that the rearrangement is concerted and synchronous.

Original languageEnglish
Pages (from-to)5902-5911
Number of pages10
JournalJournal of Chemical Physics
Volume93
Issue number8
Publication statusPublished - 1990

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hexadiene
Orbital calculations
Boats
Molecular orbitals
boats
tracing
seats
molecular orbitals
methodology
gradients
1,5-hexadiene
energy
evaluation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A dynamic reaction coordinate approach to ab initio reaction pathways : Application to the 1,5 hexadiene Cope rearrangement. / Maluendes, S. A.; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 93, No. 8, 1990, p. 5902-5911.

Research output: Contribution to journalArticle

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