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Phosphorus NMR and ab initio study of pentaphosphorus dichalcogenide halides 1

Lookup NU author(s): Dr Bruce Tattershall

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Abstract

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.

Publication metadata

Author(s): Tattershall BW, Blachnik R, Hepp A

Publication type: Article

Publication status: Published

Journal: Journal of the Chemical Society, Dalton Transactions

Year: 2000

Issue: 15

Pages: 2551-2558

ISSN (print): 1472-7773

ISSN (electronic): 1364-5447

Publisher: Royal Society of Chemistry

URL: http://dx.doi.org/10.1039/b000613k

DOI: 10.1039/b000613k

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