## Abstract The solvaton model, incorporating INDO parameters and commonly encountered perturbation procedures, is employed to obtain the variation of ^1^__J__(N≡C) as a function of the dielectric of the medium (ϵ) for some cyanides and isocyanides. In all cases considered ^1^__J__(N≡C) is predicte
Solvent and Temperature Effects on One-Bond Spin-Spin Coupling Constants
✍ Scribed by Jennifer C. J. Barna; Michael J. T. Robinson
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 210 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0749-1581
No coin nor oath required. For personal study only.
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## Abstract A summary of all the one‐bond carbon–carbon spin–spin coupling constants, Known up to the beginning of 1980, is given in diagrammatic form.
## Abstract Dielectric permittivity (ε) and temperature effects on indirect spin–spin coupling constants were studied using acetonitrile as a probe molecule. Experiments were accompanied by hybrid DFT (density functional theory) studies, where the solvent was modeled using the polarization continuu
The solvent shifts of the spin-spin coupling constants of acetylene were calculated using the polarizable continuum model (PCM) for solvents ranging in polarity from cyclohexane to water, using both density functional theory (DFT) and the complete active space self-consistent field (CASSCF) method.