Lookup NU author(s): Dr Bruce Tattershall
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All twelve molecules P5SnSe2-xX (n = 0-2, X = Cl, Br or I) have been identified by 31P NMR spectroscopy in mixtures in solution, obtained after thermal reactions of red phosphorus, chalcogens, and phosphorus trihalides. Ab initia geometries of eight of the molecules (X = Cl or Br) have been calculated, and deformations of the cages from Cs symmetry ascribed to non-bonded intramolecular interactions. Gauge including atomic Orbitals (GIAO) calculation, at an economical level, of changes in 31P NMR shieldings on formal atom replacement, has been shown to be a practical method for assignment of NMR spectra and hence identification of these compounds. Approximate calculation of differences in 31P-31P coupling constants, using Natural Bond Orbital analysis and McConnell's equation, provided supporting evidence. © The Royal Society of Chemistry 2000.
Author(s): Tattershall BW, Blachnik R, Hepp A
Publication type: Article
Publication status: Published
Journal: Journal of the Chemical Society, Dalton Transactions
ISSN (print): 1472-7773
ISSN (electronic): 1364-5447
Publisher: Royal Society of Chemistry
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