Calculation of 14N and 33S Quadrupole Coupling Constants on Optimized Molecular Structures of Thiazole
✍ Scribed by William C Bailey
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 80 KB
- Volume
- 209
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
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 obtained for the B3PW91/6-31G (2d, 2pd) optimized molecular structure. For this structure, the root mean square difference between the calculated and experimental nitrogen coupling constants is 3 kHz (0.14%), and that between the calculated and experimental sulfur coupling constants is 43 kHz (0.25%). Calculated coupling constants are given in the principal axes of both the inertia and coupling constant tensors.