title: Concerning the origin of 19F-19F NMR COSY and NOESY connections in the spectra of perfluorooctanoic acid, R(F)-palmitic acid-F13 and diethyl perfluorosuberate.
abstract: A combination of 19F nuclear Overhauser effects (NOE) and molecular mechanics calculations are presented for delineating the spatial origin of the well-known four-bond 19F-19F COSY connections which are generally observed in the 19F NMR spectra of compounds containing perfluorinated chains. Perfluorooctanoic acid (PFOA), R(F)-palmitic acid-F13 and diethyl perfluorosuberate were used as test cases. Spin-lattice relaxation times (T1) are included and NOESY correlations through three and four bonds occur.
authors.affiliation: Ottawa-Carleton Chemistry Institute, Department of Chemistry, Carleton University, Ottawa, Canada, K1S 5B6. gerald_buchanan@carleton.ca
authors.forename: Gerald W
authors.initials: GW
authors.lastname: Buchanan
authors.forename: Elena
authors.initials: E
authors.lastname: Munteanu
authors.forename: Brian A
authors.initials: BA
authors.lastname: Dawson
authors.forename: Derek
authors.initials: D
authors.lastname: Hodgson
mesh_terms: D000465:Algorithms; D002210:Caprylates / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D003998:Dicarboxylic Acids / Q000032:analysis / Q000737:chemistry*; D005461:Fluorine; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D019308:Palmitic Acid / Q000032:analysis / Q000737:chemistry*
chemical_list: D002210:Caprylates; D003998:Dicarboxylic Acids; D005461:Fluorine; D019308:Palmitic Acid; C005738:suberic acid; C031492:octanoic acid