Resolving an apparent discrepancy between theory and experiment : spin-spin coupling constants for FCCF
2008 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 46(2008), 11 vom: 30. Nov., Seite 1003-6 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Hydrocarbons, Fluorinated difluoroethyne |
| Zusammenfassung: | 2008 John Wiley & Sons, Ltd. 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 (3)J(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 (1)J(C-C), (1)J(C-F), and (2)J(C-F) have also been reported and compared with experimental data. While (1)J(C-F) is in agreement with experiment, the computed value of (2)J(C-F) is larger than our estimate of the experimental coupling constant |
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| Beschreibung: | Date Completed 29.12.2008 Date Revised 07.10.2008 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2304 |