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Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory

✍ Scribed by G. Valerio; A. Goursot; R. Vetrivel; D.R. Salahub

Book ID: 104431742
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 226 KB
Volume: 30
Category: Article
ISSN: 1387-1811
DOI: 10.1016/s1387-1811(99)00032-3

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The "!%I MAS NMR spxu-um or dehydrawd CaY zeobm IS comphcared wilh re\_~pec~ LO the h>drakd SKILS .md show\_+ ~1 leasr IWO extra hncs. The spectrum can be ralionahzed by assuming each 01 the lour Si( JIAI) Imes LO be sp11~ IIIICI 1-o Iins nith a chemical shah difrerence of 8 8 ppm and XI inlensiIy r