Structure of a Fluorinated Azoxy Compound: Fluoro(trifluoromethyl)-diazene-2-oxide, CF3N(O)NF

Autor:	Heinz Oberhammer, Jean'ne M. Shreeve, Jerry. Foropoulos, Helen M. Marsden, Christiane Leibold
Rok vydání:	2002
Předmět:	Azoxy chemistry.chemical_classification Trifluoromethyl Double bond Stereochemistry Oxide chemistry.chemical_element Nitryl Medicinal chemistry Inorganic Chemistry Bond length chemistry.chemical_compound chemistry Electron diffraction Fluorine Physical and Theoretical Chemistry
Zdroj:	Inorganic Chemistry. 41:6125-6128
ISSN:	1520-510X 0020-1669
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::763c6a6baec38c3efa7ec3808a621dda https://doi.org/10.1021/ic020328o Zobrazit plný text záznamu