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1H, 13C and 19F nuclear magnetic shielding and spin–spin coupling in gaseous trifluoromethane

✍ Scribed by M. Kubiszewski; W. Makulski; K. Jackowski

Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
116 KB
Volume
737
Category
Article
ISSN
0022-2860

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✦ Synopsis

Trifluoromethane (CHF 3 ) has been studied using 1 H, 13 C and 19 F NMR spectra in the gas phase at 300 K. For the first time all the spin-spin couplings and 13 C shielding of CHF 3 were measured as functions of density. After extrapolation to the zero-density limit the appropriate shielding ( 1 H, 13 C and 19 F) and spin-spin coupling parameters of an isolated CHF 3 molecule were obtained. 19 F NMR measurements were extended on the 12 CDF 3 and 13 CHF 3 molecules present in samples at the natural abundance of deuterium and carbon-13 isotopes, they permitted the determination of isotope effects in 19 F shielding of studied molecules. As shown the new NMR parameters are determined with better accuracy than older measurements and therefore they are more suitable for comparison with the results of ab initio calculations.

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