ISSN:
0749-1581
Keywords:
Solid-state NMR
;
31P
;
Quantum chemical calculations
;
Chemical shift tensor
;
Principal axes orientation
;
Dithiadiphosphetanes
;
Dithioxophosphoranes
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
By means of the IGLO method the 31P NMR chemical shift, δiso, the principal values, σii, and the orientation of the principal axes of the shielding tensor were calculated for a number of dithiadiphosphetanes [RP(S)S]2 and of dithioxophosphoranes RPS2 with R=H, CH3 or C6H5. The calculated compare well to the available experimental data from solid-state NMR and can be taken as predictions where no experimental data are available. The dependence of the principal values σii on geometry changes and the substitution was studied. The shielding tensors were calculated as sums of contributions of localized molecular orbitals. These contributions were used to discuss the effects observed. They provide valuable insights into relationships between geometrical structure and the principal values of σ.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260321006
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