Some sum-over-states perturbation calculations of 19F13C coupling constants for some carbocations and related fluorobenzenes
✍ Scribed by S. Duangthai; G. A. Webb
- Publisher
- John Wiley and Sons
- Year
- 1979
- Tongue
- English
- Weight
- 277 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Sum‐over‐states perturbation calculations within the INDO framework are reported for 24 ^1^J(FC) and 34 ^3^J(FC) couplings. In general, satisfactory agreement with the experimental data is obtained when the integral products S~F~^2^(O) S~C~^2^(O) and 〈r^−3^〉~F~ 〈r^−3^〉~C~ take the values of 136.543 au^−6^ and 58.352 au^−6^, respectively, for the ^1^J(FC) couplings. The corresponding values for the ^3^J(FC) couplings are 29.520 au^−6^ and 44.340 au^−6^, respectively. All of the ^1^J(FC) values are predicted to be negative, whereas all of the ^3^J(FC) values are calculated with positive signs. The results indicate the importance of including the contact, orbital and dipolar contributions in the calculations.