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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2543
|2 doi
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|a pubmed24n0644.xml
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|a (DE-627)NLM193086107
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|a (NLM)19941318
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|a DE-627
|b ger
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|e rakwb
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|a eng
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|a Alkorta, Ibon
|e verfasserin
|4 aut
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|a Difluorobenzenes revisited
|b an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 09.03.2010
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|a Date Revised 16.12.2009
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2009 John Wiley & Sons, Ltd.
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|a The experimental spin-spin coupling constants (SSCCs) for 1,3- and 1,4-difluorobenzene have been determined anew, and found to be consistent with previously determined values. SSCCs for 1,2-, 1,3-, and 1,4-difluorobenzene have been analyzed by comparing them with the coupling constants computed using the second-order polarization propagator approximation (SOPPA) and the equation-of-motion coupled cluster singles and doubles method (EOM-CCSD). Eighty experimental values have been analyzed using SOPPA calculations, and a subset of 40 values using both SOPPA and EOM-CCSD approaches. One-bond coupling constants (1)J(C-C) and (1)J(C-F) are better described by EOM-CCSD, whereas one-bond (1)J(C-H) values are better described by SOPPA. An empirical equation is presented which allows for the prediction of unknown coupling constants from computed SOPPA values. A similar approach may prove useful for predicting coupling constants in larger systems
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Fluorobenzenes
|2 NLM
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|a Blanco, Fernando
|e verfasserin
|4 aut
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|a Del Bene, Janet E
|e verfasserin
|4 aut
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| 700 |
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|a Elguero, José
|e verfasserin
|4 aut
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|a Hernández-Folgado, Laura
|e verfasserin
|4 aut
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|a Jimeno, María-Luisa
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 48(2010), 1 vom: 30. Jan., Seite 68-73
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
1 |
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|g volume:48
|g year:2010
|g number:1
|g day:30
|g month:01
|g pages:68-73
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|u http://dx.doi.org/10.1002/mrc.2543
|3 Volltext
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|d 48
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