Determination of 13 C Chemical Shift Tensors in the Presence of Hydrogen Bonding and 14 N Quadrupolar Coupling: p -Aminosalicylic Acid, Isoniazid, and Pyrazinamide
β Scribed by Barich, Dewey H.; Clawson, Jacalyn S.; Stueber, Dirk; Strohmeier, Mark; Pugmire, Ronald J.; Grant, David M.
- Book ID
- 126126705
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 96 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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## Abstract ^13^C chemical shieldings and ^14^N and ^2^H electric field gradient (EFG) tensors of Lβalanylglycine (Lβalagly) dipeptide were calculated at RHF/6β31 + + G\*\* and B3LYP/6β31 + + G\*\* levels of theory respectively. For these calculations a crystal structure of this dipeptide obtained
The principal components and orientation of the principal axes of the ~3C chemical shielding, 14N electric field gradient and CN dipolar tensors of the nitrile group of the 1 : 1 stoichiometric acetonitrile-H-ZSM-5 adsorption complex have been determined from ~3C NMR static and variable-angle slow s