Calculation of NMR parameters for bridging oxygens in H_3T-O-T'H_3 linkages (T,T'=Al,Si,P), for oxygen in SiH_3O^{-}, SiH_3OH and SiH_3OMg^{+} and for bridging fluorine in H_3SiFSiH_3^{+}
Articolo
Data di Pubblicazione:
1988
Citazione:
Calculation of NMR parameters for bridging oxygens in H_3T-O-T'H_3 linkages (T,T'=Al,Si,P), for oxygen in SiH_3O^{-}, SiH_3OH and SiH_3OMg^{+} and for bridging fluorine in H_3SiFSiH_3^{+} / J. A., Tossell; Lazzeretti, Paolo. - In: PHYSICS AND CHEMISTRY OF MINERALS. - ISSN 0342-1791. - STAMPA. - 15:(1988), pp. 564-569. [10.1007/BF00311027]
Abstract:
Variations in the 17O nuclear quadrupole coupling constant, NQCC, and the 17O NMR shielding constant, σO, are evaluated for bridging oxygens in H3T-O-T'H3 linkages (with T, T'=Al, Si, P), and for nonbridging O in SiH3O‑, SiH3OH and SiH3OMg+ and the 19F NMR shielding constant, σF, is evaluated for bridging F in H3SiFSiH{3/‑}using Hartree-Fock methods with large, flexible Gaussian basis sets. Trends in 17O NQCC as a function of T and T' identity agree with experiment but the value for the Si-O-Al case is underestimated, indicative of neglected contributions from charge compensating cations. For H3SiOSiH3 the decrease in NQCC over the range from 180° to 140° is substantial but somewhat slower than the variation of -cos
Tipologia CRIS:
Articolo su rivista
Keywords:
Calculations; NMR parameters; bridging oxygens in H_3T-O-T'H_3 linkages (T; T'=Al; Si; P); oxygen in SiH_3O^{-}; SiH_3OH and SiH_3OMg^{+}; bridging fluorine in H_3SiFSiH_3^{+}
Elenco autori:
J. A., Tossell; Lazzeretti, Paolo
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