Photochemical deactivation pathways of the Ã-state allyl radical

Literature Information

Publication Date 2009-07-01
DOI 10.1039/B909830E
Impact Factor 3.676
Authors

Jonas M. Hostettler, Luca Castiglioni, Andreas Bach, Peter Chen


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Abstract

Ab initio direct molecular dynamics with trajectory surface hopping methods simulates the photochemical deactivation pathways of the allyl radical, C3H5, following electronic excitation to the Ã-state. The electronically nonadiabatic dynamics mediated by two conical intersections produces predominantly hot ground state allyl radicals along both the disrotatory and conrotatory photochemical deactivation pathways with a near synchronous rotation of the terminal methylene groups. The electrocyclic transformation of the allyl radical to the cyclopropyl radical is a minor channel accounting for 8% of all trajectories with 98% of them following the disrotatory pathway.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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