Author:
Del Bene Janet E.,Alkorta Ibon,Elguero José
Abstract
Abstract
Two-, three-, and four-bond 19F-19F spin-spin coupling constants (
nJ
FF) for a set of small fluoro-substituted organic molecules have been computed using ab initio equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory. The computed values reproduce the experimental signs and magnitudes of
nJ
FF. The straight line that relates the experimental and computed coupling constants has a slope of approximately 1 and passes through the point (0,0 Hz) within the uncertainties of the fit. Hence, EOM-CCSD values of
nJ
FF should be excellent predictors of experimental values when these are not available. All of the components of
nJ
FF except for the diamagnetic spin-orbit term may be large and must be evaluated if agreement between theory and experiment is to be obtained.
Subject
Physical and Theoretical Chemistry
Cited by
22 articles.
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