title: Bond-shift isomers: the co-existence of allenic and propargylic phenylnitrile imines.
abstract: We discovered a 1,3-dipolar species co-existing in two different structures. Photolysis of matrix-isolated 5-phenyltetrazole generates two forms of phenylnitrile imine: propargylic and allenic. They are not resonance structures but correspond to different energy minima, representing bond-shift isomers. These distinct species were characterized spectroscopically and confirmed by calculations up to the CASSCF(14,12) theory level.
authors.affiliation: CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal. reva@qui.uc.pt.
authors.forename: Cláudio M
authors.initials: CM
authors.lastname: Nunes
authors.forename: Igor
authors.initials: I
authors.lastname: Reva
authors.forename: Rui
authors.initials: R
authors.lastname: Fausto
authors.forename: Didier
authors.initials: D
authors.lastname: Bégué
authors.forename: Curt
authors.initials: C
authors.lastname: Wentrup
mesh_terms: D007097:Imines / Q000737:chemistry*; D007536:Isomerism; D013055:Spectrophotometry, Infrared
chemical_list: D007097:Imines