✦ LIBER ✦

Ab initio prediction of29Si-NMR chemical shifts

✍ Scribed by Chu Shidong; Li Yingxia; Song Ni; Guan Huashi

Book ID: 107509935
Publisher: SP Science Press
Year: 2002
Tongue: English
Weight: 228 KB
Volume: 1
Category: Article
ISSN: 1672-5182
DOI: 10.1007/s11802-002-0033-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio predictions of zeolite structu

Ab initio predictions of zeolite structures and 29Si NMR chemical shifts

✍ 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).

Ab Initio and DFT Study of the 29 Si NMR

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

✍ Karni, Miriam; Apeloig, Yitzhak; Takagi, Nozomi; Nagase, Shigeru 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 269 KB

Ab initio calculations of NMR chemical s

Ab initio calculations of NMR chemical shifts

✍ Casabianca, Leah B.; de Dios, Angel C. 📂 Article 📅 2008 🏛 American Institute of Physics 🌐 English ⚖ 387 KB

29 Si NMR Chemical Shifts of Silicate Sp

29 Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects

✍ Moravetski, Viktor; Hill, Jörg-R.; Eichler, Uwe; Cheetham, Anthony K.; Sauer, Jo 📂 Article 📅 1996 🏛 American Chemical Society 🌐 English ⚖ 175 KB

Ab initio study of halogenated diphenyl

Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

✍ Jussi Eloranta; Jiwei Hu; Reijo Suontamo; Erkki Kolehmainen; Juha Knuutinen 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 76 KB 👁 2 views

ChemInform Abstract: Ab Initio Calculati

ChemInform Abstract: Ab Initio Calculations of NMR Chemical Shifts

✍ Leah B. Casabianca; Angel C. de Dios 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 11 KB 👁 1 views