The empirical correlation of 2gSi NMR chemical shifts 6 and the mean SIOT (T = Al. 5%) bond angles a in sibcates and alutiosili~tes is explained by a simple quantum-chemical model. A linear mrrelatlon 6 = 6 o + M + b cos a/(cos a -1) is derived, where n is the number of Al atoms in the Si(OSi)q \_n(
29Si NMR chemical shifts in silicates
β Scribed by S. Prabakar; K.J. Rao; C.N.R. Rao
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 553 KB
- Volume
- 183
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
29Si chemical shifts in a wide variety of silicates in crystalline, glassy and gel states have been related to a parameter, P, which takes into account the electronegativity and the structural description of the silicate units as well as the ionic potential of the modifier cation. The relation, G(ppm) =28.4 [ 1 -exp( -P)] -110.5, besides having predictive value, satisfactorily accounts for all the available chemical-shift data on silicates and shows the right kind of limiting behaviour, with S approaching the Q. value at large P. * Contribution No. 782.
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Using known N3IR and structural data of solid silicates the linear correlation % = 1.187 X lo4 d(Si-0) -2014 between the isotropic z9Si NMR chemical shifts B (ppm) and the "isotropic" mean bond lengths d(Si-0) (nm) has been established. The results of semi-empirical calculations are in good agreemen
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