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Calculation of NMR Parameters in Carbocation Chemistry

✍ Scribed by Hans-Ullrich Siehl; Valerije Vrcek

Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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Density Functional Theory Calculations o
Density Functional Theory Calculations of 95Mo NMR Parameters in Solid-State Compounds
✍ JΓ©rΓ΄me Cuny; Eric Furet; RΓ©gis Gautier; Laurent Le PollΓ¨s; Chris J. Pickard; Jea πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 351 KB

## Abstract __The application of periodic density functional theory‐based methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave