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INDO-SCPT calculations of the solvent dependence of some carbon-proton spin-spin coupling constants

✍ Scribed by Kais A. K. Ebraheem; Shaker N. Shargi; Shihab A. Kadum

Publisher
Springer Vienna
Year
1989
Tongue
English
Weight
453 KB
Volume
120
Category
Article
ISSN
0026-9247

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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.