## 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
14N Chemical Shifts and Quadrupole Coupling Constants of Inorganic Nitrates
β Scribed by Simon P. Marburger; B.M. Fung; A.K. Khitrin
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 62 KB
- Volume
- 154
- Category
- Article
- ISSN
- 1090-7807
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β¦ Synopsis
The isotropic chemical shift and the nuclear quadrupole coupling constant for 14 N were obtained for 14 inorganic nitrates by solidstate MAS NMR measurements at two different field strengths, 9.4 and 11.7 T. The compounds studied were polycrystalline powders of AgNO 3 , Al(NO 3 ) 3 , Ba(NO 3 ) 2 , Ca(NO 3 ) 2 , CsNO 3 , KNO 3 , LiNO 3 , Mg(NO 3 ) 2 , NaNO 3 , Pb(NO 3 ) 2 , RbNO 3 , Sr(NO 3 ) 2 , Th(NO 3 ) 4 β’ 4H 2 O, and UO 2 (NO 3 ) 2 β’ 3H 2 O. Even though the spectra show broadening due to 14 N quadrupole interactions, linewidths of a few hundred hertz and a good signal-to-noise ratio were achieved. From the position of the central peaks at the two fields, the chemical shifts and the nuclear quadrupole coupling constants were calculated. The chemical shifts for all compounds studied range from 282 to 342 ppm with respect to NH 4 Cl. The nuclear quadrupole coupling constants range from 429 kHz for AgNO 3 to 993 kHz for LiNO 3 . These data are compared with those available in the literature.
π SIMILAR VOLUMES
## Abstract Density functional theory investigation of ^14^N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (__Ξ·__) of __Ξ²__βHMX, single molecule model is found to be worse than cluster model. The calculated resu
14 N and 33 S nuclear quadrupole coupling constants have been calculated for optimized molecular structures of thiazole. For nitrogen, the B3PW91/6-311+G (df, pd) model was used to calculate of the electric field gradients, and for sulfur, the B3LYP/6-311G (3df, 3p) model. The best results are obtai
The isotope-induced chemical shifts 1 14/15 N( 31 P) were determined at natural abundance of 15 N by using HEED INEPT experiments. A dependence of 1 14/15 N( 31 P) on the substituents at nitrogen was found (alkyl < H < aryl; increasingly negative values). The magnitude and sign of the coupling const