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A semi-empirical quantum-chemical rationalization of the correlation between SiOSi angles and 29Si NMR chemical shifts of silica polymorphs and framework aluminosilicates (zeolites)

✍ Scribed by G. Engelhardt; R. Radeglia

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 413 KB
Volume: 108
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)87063-3

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✦ Synopsis

The quantitative relationship between "52 chemical shifts 6 and SiOSi angles of framework silicates is rationalized by considering changes of the s character p of the osygen orbitals in the SiOSi D bond. A Linear correlation is established bctween 6 and p including 21 data points from 12 silica polymorphs and zeolitic aluminosilicates.

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Correlation of SiOT (T = Si OR Al) ang

Correlation of SiOT (T = Si OR Al) angles and 29Si NMR chemical shifts in silicates and aluminosilicates. Interpretation by semi-empirical quantum-chemical considerations

✍ R. Radeglia; G. Engelhardt 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 215 KB

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(