title: Theoretical study of the Bergman cyclization of 2,3-diethynyl-1-nitrotropylium ion: formation of a nitroxide radical amenable to EPR detection for biological applications.
abstract: We report a DFT study of a Bergman cyclization producing a stable triplet nitroxide diradical and monoradical (after H abstraction from an external source). The monoradical is predicted to be amenable to detection by EPR methods to potentially probe the structure and dynamics of enediyne molecules for drug interactions.
authors.affiliation: Department of Natural Sciences, Baruch College, 17 Lexington Avenue, New York, New York 10010, United States. edyta.greer@baruch.cuny.edu
authors.forename: Edyta M
authors.initials: EM
authors.lastname: Greer
authors.forename: Olga
authors.initials: O
authors.lastname: Lavinda
mesh_terms: D000480:Alkynes / Q000737:chemistry*; D003500:Cyclization; D003508:Cycloheptanes / Q000737:chemistry*; D004347:Drug Interactions; D053281:Enediynes / Q000737:chemistry*; D007477:Ions / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D009589:Nitrogen Oxides / Q000737:chemistry*
chemical_list: D000480:Alkynes; D003508:Cycloheptanes; D053281:Enediynes; D007477:Ions; D009589:Nitrogen Oxides