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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4203
|2 doi
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|a pubmed25n0818.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Alkorta, Ibon
|e verfasserin
|4 aut
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|a A theoretical and experimental study of the NMR spectra of 4,5,6,7-tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts
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|c 2015
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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 18.06.2015
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|a Date Revised 24.04.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2015 John Wiley & Sons, Ltd.
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|a The chemical shifts and several (19)F-(19)F, (13)C-(19) F and (1)H-(19)F spin-spin coupling constants (SSCSs) of eight 4,5,6,7-tetraflurobenzazoles (three benzimidazoles, three benzimidazolinones and two indazoles) have been determined. The chemical shifts were discussed using gauge including atomic orbital-density functional theory calculations taking into account solvent effects (polarizable continuum model) and, for the solid state, hydrogen bonds (clusters up to three molecules)
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|a Journal Article
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|a CPMAS
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|a GIAO-DFT
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|a MAS
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|a PCM
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|a benzimidazoles
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| 650 |
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4 |
|a benzimidazolinones
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| 650 |
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|a fluorinated compounds
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| 650 |
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4 |
|a indazoles
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|a Elguero, José
|e verfasserin
|4 aut
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|a Pérez-Torralba, Marta
|e verfasserin
|4 aut
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|a López, Concepción
|e verfasserin
|4 aut
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|a Claramunt, Rosa M
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 53(2015), 5 vom: 04. Mai, Seite 353-62
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:53
|g year:2015
|g number:5
|g day:04
|g month:05
|g pages:353-62
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|u http://dx.doi.org/10.1002/mrc.4203
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