Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory: Correlation with Lattice Structure

Autor:	A. Goursot, R. Vetrivel, and Vladimir G. Malkin, Olga L. Malkina, D. R. Salahub, G. Valerio
Rok vydání:	1998
Předmět:	Colloid and Surface Chemistry Chemistry Computational chemistry Chemical shift Nmr shielding Physical chemistry Density functional theory General Chemistry Crystal structure Zeolite Biochemistry Catalysis
Zdroj:	Journal of the American Chemical Society. 120:11426-11431
ISSN:	1520-5126 0002-7863
DOI:	10.1021/ja980903g
Popis:	29Si and 27Al NMR chemical shifts have been evaluated from the NMR shielding tensors obtained using the SOS-DFPT technique. The 29Si NMR chemical shifts have been calculated for the nine crystallog...
Databáze:	OpenAIRE
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