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Título: | Resolving an apparent discrepancy between theory and experiment: Spin-spin coupling constants for FCCF |
Autor: | Bene, J. E. del; Provasi, Patricio F.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2008 | Editor: | John Wiley & Sons | Citación: | Magnetic Resonance in Chemistry 46: 1003- 1006 (2008) | Resumen: | Ab initio equation of motion coupled cluster singles and doubles (EOM-CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin-spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F-F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C-C and C-F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C-C), 1J(C-F), and 2J(C-F) have also been reported and compared with experimental data. While 1J(C-F) is in agreement with experiment, the computed value of 2J(C-F) is larger than our estimate of the experimental coupling constant. Copyright © 2008 John Wiley & Sons, Ltd. | Versión del editor: | http://dx.doi.org/10.1002/mrc.2304 | URI: | http://hdl.handle.net/10261/67003 | DOI: | 10.1002/mrc.2304 | Identificadores: | doi: 10.1002/mrc.2304 issn: 0749-1581 |
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