H-vinyl conical intersections for dienes: a mechanism for the photochemical hula twists |
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| Authors: | Wilsey Sarah Houk K N |
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| Institution: | Department of Chemistry, King's College London, London, UK. |
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| Abstract: | The potential role of "H-vinyl" conical intersections in a photochemical process known as the hula twist has been evaluated. The H-vinyl conical intersections of butadiene are explored with complete active space self-consistent field calculations, and proposals about the geometries involved in the hula-twist mechanism are discussed and contrasted with the conventional one-bond flip mechanism of cis-trans isomerization. |
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