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DFT calculations of 31P spin–spin coupling constants and chemical shift in dioxaphosphorinanes

✍ Scribed by Magdalena Pecul; Mateusz Urbańczyk; Artur Wodyński; Michał Jaszuński

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
147 KB
Volume
49
Category
Article
ISSN
0749-1581

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✦ Synopsis

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.

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