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Janet E. del Bene, Ibon Alkorta, José Elguero

Computed EOM-CCSD ¹⁹F-¹⁹F Spin-Spin Coupling Constants in Small Organic Molecules

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.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 12/2003
Pages: 1565

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