title: Pentalenene formation mechanisms redux.
abstract: Quantum chemical calculations are used to assess various means of lowering the barrier for the dyotropic rearrangement previously proposed to occur during the carbocation rearrangement process promoted by pentalenene synthase. Several means of lowering this barrier, including a stepwise pathway for dyotropic rearrangement, are uncovered.
authors: Department of Chemistry, University of California-Davis, One Shields Avenue, Davis, CA 95616, USA. djtantillo@ucdavis.edu.
authors: Michael W
authors: MW
authors: Lodewyk
authors: Dan
authors: D
authors: Willenbring
authors: Dean J
authors: DJ
authors: Tantillo
mesh_terms: D003517:Cyclopentanes / Q000138:chemical synthesis* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D010084:Oxidation-Reduction; D011789:Quantum Theory
chemical_list: D003517:Cyclopentanes; C024646:pentalenene