Some sum‐over‐states perturbation calculations of 19F-13C coupling constants for some carbocations and related fluorobenzenes
- 1 February 1979
- journal article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 12 (2) , 98-100
- https://doi.org/10.1002/mrc.1270120212
Abstract
Sum‐over‐states perturbation calculations within the INDO framework are reported for 24 1J(FC) and 34 3J(FC) couplings. In general, satisfactory agreement with the experimental data is obtained when the integral products SF2(O) SC2(O) and 〈r−3〉F 〈r−3〉C take the values of 136.543 au−6 and 58.352 au−6, respectively, for the 1J(FC) couplings. The corresponding values for the 3J(FC) couplings are 29.520 au−6 and 44.340 au−6, respectively. All of the 1J(FC) values are predicted to be negative, whereas all of the 3J(FC) values are calculated with positive signs. The results indicate the importance of including the contact, orbital and dipolar contributions in the calculations.Keywords
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