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.
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.
Buchanan
Gerald W
GW
Ottawa-Carleton Chemistry Institute, Department of Chemistry, Carleton University, Ottawa, Canada, K1S 5B6. gerald_buchanan@carleton.ca
Munteanu
Elena
E
Dawson
Brian A
BA
Hodgson
Derek
D
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*
D002210:Caprylates; D003998:Dicarboxylic Acids; D005461:Fluorine; D019308:Palmitic Acid; C005738:suberic acid; C031492:octanoic acid