Isomerisation of deuterated cyclopropanes -The possibility for stereochemical control

Kim Bolton, William L. Hase, Charles Doubleday

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The direct dynamics technique, based on an AMI semiempirical Hamiltonian modified with specific reaction path parameters, has been employed to study the constant energy and thermal isomerisation of S,S-rra/i5-cyclopropane-l,2-d2 and cyclopropane-l,2,3-d3. At a classical energy of 48.25 kcal mol-1 above the conrotatory saddle point, the dynamics is mode specific. This raises the possibility of stereochemical control in this energy regime. The sensitivity of the reaction mechanism to the character of the excited normal mode eigenvector is also apparent under thermal conditions at 695 K. Similar product branching ratios are obtained for the d2 and d3 species at this temperature, when the trajectories are initialised at the conrotatory saddle point.

Original languageEnglish
Pages (from-to)414-422
Number of pages9
JournalBerichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
Issue number3
StatePublished - 1997


  • Chemical kinetics
  • Computer experiments
  • Energy transfer
  • Intramolecular vibrational energy redistribution
  • Unimolecular reactions


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