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Nematic solvent effect on the deuteron quadrupole coupling constant of acetylene

✍ Scribed by S.E Emery; G.C Lickfield; A.L Beyerlein; G.B Savitsky

Publisher
Elsevier Science
Year
1984
Weight
180 KB
Volume
56
Category
Article
ISSN
0022-2364

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πŸ“œ SIMILAR VOLUMES

Solvent effects on the spin–spin couplin
Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations
✍ Magdalena Pecul; Kenneth Ruud πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 213 KB πŸ‘ 1 views

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.