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• W2053005106 abstract "Abstract 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. Copyright © 2011 John Wiley & Sons, Ltd." @default.
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• W2053005106 date "2011-03-31" @default.
• W2053005106 modified "2023-10-12" @default.
• W2053005106 title "DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes" @default.
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• W2053005106 doi "https://doi.org/10.1002/mrc.2761" @default.
• W2053005106 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21452354" @default.
• W2053005106 hasPublicationYear "2011" @default.
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