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Calculation of solvent and internal rotation effects on 3JFH and 3JHH spin—spin coupling constants in 1,2-difluoroethane

✍ Scribed by Shosuke Watanabe; Isao Ando


Book ID
119115841
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
412 KB
Volume
104
Category
Article
ISSN
0166-1280

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Solvent effects on the spin–spin couplin
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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.