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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2304
|2 doi
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|a pubmed24n0608.xml
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|a (NLM)18792421
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Del Bene, Janet E
|e verfasserin
|4 aut
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|a Resolving an apparent discrepancy between theory and experiment
|b spin-spin coupling constants for FCCF
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 29.12.2008
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|a Date Revised 07.10.2008
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 John Wiley & Sons, Ltd.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Hydrocarbons, Fluorinated
|2 NLM
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| 650 |
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|a difluoroethyne
|2 NLM
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| 700 |
1 |
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|a Provasi, Patricio F
|e verfasserin
|4 aut
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1 |
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|a Alkorta, Ibon
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Elguero, José
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 46(2008), 11 vom: 30. Nov., Seite 1003-6
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
1 |
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|g volume:46
|g year:2008
|g number:11
|g day:30
|g month:11
|g pages:1003-6
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|u http://dx.doi.org/10.1002/mrc.2304
|3 Volltext
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|d 46
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