Calculation of 14N and 33S quadrupole coupling constants on optimized molecular structures of thiazole
Document Type
Article
Publication Date
1-1-2001
Abstract
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.
Publication Title
Journal of Molecular Spectroscopy
First Page Number
57
Last Page Number
59
DOI
10.1006/jmsp.2001.8408
Recommended Citation
Bailey, William C., "Calculation of 14N and 33S quadrupole coupling constants on optimized molecular structures of thiazole" (2001). Kean Publications. 2753.
https://digitalcommons.kean.edu/keanpublications/2753