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Characterization by NMR of reactants and products of hydrofluoroether isomers, CF 3 (CF 2 ) 3 OCH 3 and (CF 3 ) 2 C(F)CF 2 OCH 3 , reacting with isopropyl alcohol
Author(s) -
Knachel Howard C.,
Benin Vladimir,
Moddeman William E.,
Birkbeck Janine C.,
Kestner Thomas A.,
Young Tanya L.
Publication year - 2013
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3964
Subject(s) - chemistry , reaction rate constant , isopropyl , fluorine , coupling constant , fluorine 19 nmr , isopropyl alcohol , hydrogen fluoride , nmr spectra database , chemical shift , nuclear magnetic resonance spectroscopy , ether , hydrogen , chemical reaction , alcohol , reaction mechanism , proton nmr , medicinal chemistry , organic chemistry , spectral line , kinetics , catalysis , physics , particle physics , quantum mechanics , astronomy
The 3M Company product Novec™ 71IPA DL, a mixture of methoxyperfluorobutane, methoxyperfluoroisobutane and 4.5 wt.% isopropyl alcohol, has been found to be very stable at ambient temperature, producing fluoride at the rate of ~1 ppm/year. Our earlier kinetic and theoretical studies have identified the reaction mechanism. This paper identifies the 1 H and 19 F NMR chemical shifts, multiplicities, and coupling constants of reactants and the major products that result from aging the mixture in sealed Pyrex NMR tubes for periods up to 1.8 years at temperatures from 26 °C to 102 °C. Chemical shifts and coupling constants of fluorine and hydrogen atoms on the hydrofluoroethers and isopropyl alcohol are traced through the reactions to their values in the products – esters, isopropylmethyl ether, and HF. These spectral positions, multiplicities, and coupling constants are presented in table format and as figures to clarify the transformations observed as the samples age. Copyright © 2013 John Wiley & Sons, Ltd.