Density functional theory calculations of 11 B NMR parameters in crystalline borates
โ Scribed by Sen, Sabyasachi
- Book ID
- 121788672
- Publisher
- Taylor and Francis Group
- Year
- 2008
- Tongue
- English
- Weight
- 139 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0892-7022
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๐ SIMILAR VOLUMES
## Abstract __The application of periodic density functional theoryโbased methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solidโstate molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmentedโwave
Calculations of nitrogen NMR parameters [chemical shifts ฮดN and indirect nuclear spin-spin coupling constants ## and N N(SiH 2 CH 2 SiH 2 )] by density functional theory (DFT) methods [B3LYP/6-311+G(d,p) level of theory] provide data in reasonable agreement with experimental values. The influence