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INDO calculations of the solvent dependence of some spin–spin couplings of fluorocarbons
Author(s) -
Shargi S. N.,
Webb G. A.
Publication year - 1982
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270190411
Subject(s) - dielectric , solvent , coupling constant , spin (aerodynamics) , solvent effects , coupling (piping) , computational chemistry , chemistry , condensed matter physics , materials science , thermodynamics , physics , organic chemistry , quantum mechanics , metallurgy
The results of some SCPT and SOS calculations of 1 J (CH), 1 J (FC), 2 J (FH), 3 J (FH), 3 J (FF) and 1 J (CC) in a variety of solvents are reported. The calculations employ the solvaton model and INDO parameters. In almost all cases the coupling is predicted to increase as the dielectric constant of the solvent increases, the exception being 3 J (FH) cis in trifluoroethylene which is supported by experimental results.