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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2838
|2 doi
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|a pubmed24n0710.xml
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|a (DE-627)NLM213157918
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|a (NLM)22095853
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|a DE-627
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|a eng
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|a Cormanich, Rodrigo A
|e verfasserin
|4 aut
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|a 1hJFH coupling in 2-fluorophenol revisited
|b is intramolecular hydrogen bond responsible for this long-range coupling?
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|c 2011
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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 18.04.2012
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|a Date Revised 15.11.2012
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 John Wiley & Sons, Ltd.
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|a The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the (1h)J(FH) spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according to a quantum theory of atoms in molecules analysis, no bond critical point is found between O-H and F moieties. The nature of the transmission mechanism of the Fermi contact term of the (1h)J(FH) spin-spin coupling is studied by analyzing canonical molecular orbitals (see J. Phys. Chem. A 2010, 114, 1044), and it is observed that virtual orbitals play only a quite minor role in its transmission. This is typical of a Fermi contact term transmitted mainly through exchange interactions owing to the overlap of proximate electronic clouds; therefore, it is suggested to identify them as (nTS)J(FH) coupling where n stands for the number of formal bonds separating the coupling nuclei. In the cases studied in this work is n = 4. Results presented in this work could provide an interesting rationalization for different experimental signs known in the current literature for proximate J(FH) couplings
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Acetonitriles
|2 NLM
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|a Cyclohexanes
|2 NLM
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|a Phenols
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|a Cyclohexane
|2 NLM
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|a 48K5MKG32S
|2 NLM
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|a 2-fluorophenol
|2 NLM
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|a I9OW1NLY9R
|2 NLM
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|a acetonitrile
|2 NLM
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|a Z072SB282N
|2 NLM
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|a Moreira, Marilua A
|e verfasserin
|4 aut
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|a Freitas, Matheus P
|e verfasserin
|4 aut
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|a Ramalho, Teodorico C
|e verfasserin
|4 aut
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|a Anconi, Cléber P A
|e verfasserin
|4 aut
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|a Rittner, Roberto
|e verfasserin
|4 aut
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|a Contreras, Rubén H
|e verfasserin
|4 aut
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|a Tormena, Cláudio F
|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 49(2011), 12 vom: 09. Dez., Seite 763-7
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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|g volume:49
|g year:2011
|g number:12
|g day:09
|g month:12
|g pages:763-7
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|u http://dx.doi.org/10.1002/mrc.2838
|3 Volltext
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|d 49
|j 2011
|e 12
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|c 12
|h 763-7
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