Nonstatistical Dynamics in Unlikely Places: [1,5] Hydrogen Migration in Chemically Activated Cyclopentadiene

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Abstract

A molecular dynamics simulation reveals the occurrence of nonstatistical dynamical effects in the ring-opening and subsequent [1,5] H migration of bicyclo[2.1.0]pent-2-ene. The symptoms of the effects do not show up in the overall kinetics or product branching ratios of the reaction, which are well explained by a master-equation analysis, but in an oscillatory preference for migration of the two methylene hydrogens. It is predicted that these oscillations could have an observable effect on final product ratios in isotopically labeled analogues, and that the effect might be greater in certain solvents than in the gas phase.

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