2-Thioxo-1,3,2-dithiaphospholanes - Solid-state MAS NMR and crystal structure investigations as well as IGLO calculations of 31P shielding tensors

Article abstract of DOI:10.1080/10426509808033718

2-Thioxo-1,3,2-dithiaphospholanes with P-substituents R = Me, Et, i-Pr, t-Bu, Ph, 3,5-Me₂C₆H₃, and 4-MeOC₆H₄ were prepared and characterized by solution and high resolution solid-stale ³¹P and ¹³C NMR spectroscopy. The influence of different alkyl and aryl substituents at the phosphorus atom on the anisotropy of ³¹P chemical shift and on the molecular structure is discussed. The orientation of the principal axes with respect to the molecular frame is predicted from the solid-state ³¹P NMR results. Quantum chemical calculations of the ³¹P shielding tensors hy the IGLO method confirm these results. The crystal structures of 2-tert-butyl-2-thioxo-1,3,2-dithiaphospholane and 2-(3,5-dimethylphenyl)-2-thioxo-1,3,2-dithiaphospholane are presented and discussed.

Full text of DOI:10.1080/10426509808033718

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Phosphorus, Sulfur, and Silicon
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2-THIOXO-1,3,2-
DITHIAPHOSPHOLANES -SOLID-
STATE MAS NMR AND CRYSTAL
STRUCTURE INVESTIGATIONS AS
WELL AS IGLO CALCULATIONS
OF 31P SHIELDING TENSORS
Peggy Schwarz a , Gisela Ohms a , Kerstin Krüger a ,
Gisbert Grossmann a & Volker Kaiser b
a Institut für Analytische Chemie der Technischen
Universität Dresden , Mommsen-strasse 13, D-01062,
Dresden, Germany
b Institut für Anorganische und Analytische Chemie
der Technischen Universität Clausthal , Paul-Ernst-
Straße 4, D-38678, Clausthal-Zellerfeld, Germany
Published online: 24 Sep 2006.
To cite this article: Peggy Schwarz , Gisela Ohms , Kerstin Krüger , Gisbert Grossmann
& Volker Kaiser (1998) 2-THIOXO-1,3,2-DITHIAPHOSPHOLANES -SOLID-STATE MAS NMR
AND CRYSTAL STRUCTURE INVESTIGATIONS AS WELL AS IGLO CALCULATIONS OF 31P
SHIELDING TENSORS, Phosphorus, Sulfur, and Silicon and the Related Elements, 141:1,
27-43, DOI: 10.1080/10426509808033718
To link to this article: http://dx.doi.org/10.1080/10426509808033718
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