Calculation of 14N and 33S quadrupole coupling constants on optimized molecular structures of thiazole
14N and 33S 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. © 2001 Academic Press.
Journal of Molecular Spectroscopy
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Bailey, William C., "Calculation of 14N and 33S quadrupole coupling constants on optimized molecular structures of thiazole" (2001). Kean Publications. 2753.