title: Structure of a fluorinated azoxy compound: fluoro(trifluoromethyl)-diazene-2-oxide, CF3N(O)NF.
abstract: A gas-phase electron diffraction study of the azoxy compound which was synthesized by the reaction of CF3NO with N2F4 in a Pyrex glass vessel results in a trans CF3N(O)NF structure (F trans to CF3), although quantum chemical calculations (MP2 and B3LYP) predict a greater stability of the cis CF3NN(O)F isomer by about 12 kcal/mol. The CF3 group eclipses the N=N double bond. The following skeletal geometric parameters (r(a) values with 3sigma uncertainties) were obtained: N=N 1.287(15) A; N=O 1.231(6) A; N-F 1.380(6) A; N-C 1.498(6) A; N=N=O 131.2(13) degrees; N=N-F 103.5(13) degrees; N=N-C 114.0(12) degrees. The bond lengths in CF3N(O)NF are compared to those in azo, nitryl, and nitrosyl compounds with fluorine and/or CF3 substituents.
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Universität Tübingen, 72076 Tübingen, Germany.
authors.forename: Christiane
authors.initials: C
authors.lastname: Leibold
authors.forename: Jerry
authors.initials: J
authors.lastname: Foropoulos
authors.forename: Helen M
authors.initials: HM
authors.lastname: Marsden
authors.forename: Jean'ne M
authors.initials: JM
authors.lastname: Shreeve
authors.forename: Heinz
authors.initials: H
authors.lastname: Oberhammer