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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.3821
|2 doi
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|a pubmed25n0724.xml
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|a eng
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|a Dodziuk, Helena
|e verfasserin
|4 aut
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|a Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes)
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|c 2012
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|a Text
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|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 28.09.2012
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|a Date Revised 16.05.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 John Wiley & Sons, Ltd.
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|a The calculated structures of several known and hypothetical cyclophanes with ethylene bridges (cyclophenes) are reported together with experimental and calculated values of their NMR parameters. Of the exchange-correlation functionals and basis sets used in this work, only the ωB97X-D/6-311++G(2d,2p) and ωB97X-D/cc-pVQZ yielded values of the C(sp3)-C(sp3) bond length close to the experimental data, although significant differences still remain. As far as the NMR parameters are concerned, except for close-lying signals, chemical shifts and coupling constants calculated at the ωB97X-D/cc-pVQZ level reproduce in most cases the experimental trends. Contrary to the calculations of geometries, an agreement between the values of the NMR parameters obtained at ωB97X-D/cc-pVQZ level and the experimental ones is the poorest compared with that of the ωB97X-D/6-311++G(2d,2p) one. Taking into account that the results of the different calculations show the same qualitative trends in most cases, we believe that they correctly describe the structure and properties of the hypothetical molecules studied here
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|a Journal Article
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|a Demissie, Taye Beyene
|e verfasserin
|4 aut
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| 700 |
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|a Ruud, Kenneth
|e verfasserin
|4 aut
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| 700 |
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|a Szymański, Sławomir
|e verfasserin
|4 aut
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|a Jaźwiński, Jarosław
|e verfasserin
|4 aut
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| 700 |
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|a Hopf, Henning
|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 50(2012), 6 vom: 23. Juni, Seite 449-57
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:50
|g year:2012
|g number:6
|g day:23
|g month:06
|g pages:449-57
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|u http://dx.doi.org/10.1002/mrc.3821
|3 Volltext
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