𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio and DFT Study of the 29 Si NMR Chemical Shifts in RSi⋮SiR

✍ Scribed by Karni, Miriam; Apeloig, Yitzhak; Takagi, Nozomi; Nagase, Shigeru


Book ID
121866195
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
269 KB
Volume
24
Category
Article
ISSN
0276-7333

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio predictions of zeolite structu
✍ Beate Bussemer; Klaus-Peter Schröder; Joachim Sauer 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 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).

An ab initio study of the effect on the
✍ N.J. Clayden; E.A. Moore; W.L. Selina; D.R. Roberts 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 378 KB

29Si nuclear magnetic resonance spectroscopy has shown that when dialkoxysilanes are milled with magnesium chloride, a component of the Ziegler-Natta catalyst, the 295i nucleus becomes more deshielded. Calculations on the change in 29Si NMR shielding when the Si-O bond distances and O-Si-O bond angl