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New phosphorus sulfide cyanides and amides: Assigning phosphorus NMR spectra of polycyclic compounds using low-level ab initio calculations of shieldings

Lookup NU author(s): Dr Bruce Tattershall, Dr Julian Knight


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Oxidation of P4S3 with ICN gives exo,exo- and endo,exo-β-P4S3I2, -β-P4S3(CN)2, and -β-P4S3I(CN) as initial products. Ab initio GIAO calculations of NMR shieldings at the RHF/3-21G* level are sufficient to assign the spectrum of endo,exo-β-P4S3(CN)2 and to confirm the identity of the observed endo,exo-β-P4S3I(CN), which has iodine rather than cyanide in the hindered endo position. Reaction of enantiomerically pure (S)-1-phenyltetrahydroisoquinoline with exo,exo-β-P4S3I2 gives an exo,exo-diamide in which the Cs symmetry of the β-P4S3 cage is lost. The two amido groups, planar at nitrogen, are each capable of two orientations, giving four P-N bond rotamers at 183 K. The 31P NMR spectra of three of these have been fitted, and assigned to particular rotamers by ab initio shielding calculations.

Publication metadata

Author(s): Knight JG; Tattershall BW

Publication type: Article

Publication status: Published

Journal: Phosphorus, Sulfur and Silicon and Related Elements

Year: 2001

Volume: 168

Issue: 1

Pages: 209-214

Print publication date: 01/01/2001

ISSN (print): 1042-6507

ISSN (electronic): 1563-5325

Publisher: Taylor & Francis


DOI: 10.1080/10426500108546556


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