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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2761
|2 doi
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|a pubmed24n0690.xml
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|a eng
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|a Pecul, Magdalena
|e verfasserin
|4 aut
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|a DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes
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|c 2011
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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
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|2 rdacarrier
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|a Date Completed 04.11.2011
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|a Date Revised 24.06.2011
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 John Wiley & Sons, Ltd.
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|a One-bond heteronuclear spin-spin coupling constants (1)J(PX) (X=H, O, S, Se, C and N) between the phosphorus atom and axial and equatorial substituents in dioxaphosphorinanes are computed using density functional theory (DFT). The experimental values of these coupling constants for a variety of substituents can be applied to identify different diastereoisomers. The DFT calculations confirm the systematic trend observed in experiment, and indicate that the computed (1)J(PX) coupling constants are related to the length of the axial and equatorial bonds. A similar relation between the phosphorus chemical shift and the R(PX) bond length appears to be valid, with the exception of selenium substituents
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|a Journal Article
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|a Urbańczyk, Mateusz
|e verfasserin
|4 aut
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|a Wodyński, Artur
|e verfasserin
|4 aut
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1 |
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|a Jaszuński, Michał
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 49(2011), 7 vom: 01. Juli, Seite 399-404
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:49
|g year:2011
|g number:7
|g day:01
|g month:07
|g pages:399-404
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|u http://dx.doi.org/10.1002/mrc.2761
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|d 49
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|h 399-404
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