Experimental and theoretical N.M.R. studies of the coupling constants in seven isotopic ethyl fluorides
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 22 (6) , 1041-1054
- https://doi.org/10.1080/00268977100103361
Abstract
The N.M.R. spin-spin coupling constants and chemical shifts are reported for seven isotopically substituted ethyl fluorides. 1H, 2H and 19F spectra have been observed and a consistent set of data obtained. Isotope effects are reported in 1H and 19F spectra due to replacement of 1H by 2H and 12C by 13C. Using an accurate microwave structure of ethyl fluoride, CNDO and INDO calculations have been carried out, including dipolar and orbital terms. As independent options, configuration interaction between all single-excited states, variable radial electron distribution <r -3> and variable electron density at the site of nuclei, <s(0)2>, are included. Calculated values for all combinations of the options are given and a discussion of the results presented.Keywords
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