Phosphorus NMR and ab initio study of pentaphosphorus dichalcogenide halides

Autor(en): Tattershall, BW
Blachnik, R
Hepp, A
Stichwörter: ATOMS LI; Chemistry; Chemistry, Inorganic & Nuclear; GAUSSIAN-BASIS SETS; KR; SELENIUM; SULFUR; TETRAPHOSPHORUS
Erscheinungsdatum: 2000
Herausgeber: ROYAL SOC CHEMISTRY
Journal: JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Ausgabe: 15
Startseite: 2551
Seitenende: 2558
Zusammenfassung: 
All twelve molecules P5SnSe2-nX (n=0-2, X=;Cl, Br or I) have been identified by P-31 NMR spectroscopy in mixtures in solution, obtained after thermal reactions of red phosphorus, chalcogens, and phosphorus trihalides. Ab initio geometries of eight of the molecules (X=Cl or Br) have been calculated, and deformations of the cages from C-s symmetry ascribed to non-bonded intramolecular interactions. Gauge including atomic orbitals (GIAO) calculation, at an economical level, of changes in P-31 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 P-31-P-31 coupling constants, using Natural Bond Orbital analysis and McConnell's equation, provided supporting evidence.
ISSN: 14727773
DOI: 10.1039/b000613k

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