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HF–DFT calculations of 14N and 35Cl quadrupole coupling constants on optimized molecular structures of pyridine and the monochloropyridines

✍ Scribed by W.C Bailey


Book ID
114141341
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
98 KB
Volume
541
Category
Article
ISSN
0166-1280

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Calculation of 14N and 33S Quadrupole Co
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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

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