๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Performance of DFT for 29 Si NMR Chemical Shifts of Silanes

โœ Scribed by Heine, Thomas; Goursot, Annick; Seifert, Gotthard; Weber, Jacques


Book ID
127026523
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
76 KB
Volume
105
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Ab initio predictions of zeolite structu
โœ Beate Bussemer; Klaus-Peter Schrรถder; Joachim Sauer ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 744 KB

A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of alpha-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF).