GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles
2
b Department of Chemistry , University of Technology and Life Sciences , Bydgoszcz , Poland
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Publication type: Journal Article
Publication date: 2007-07-16
scimago Q4
wos Q3
SJR: 0.264
CiteScore: 2.6
Impact factor: 1.6
ISSN: 10426507, 15635325, 10267719
Organic Chemistry
Biochemistry
Inorganic Chemistry
Abstract
1 H, 13 C and 15 N NMR spectra of 2-acetylamino-1,3,4-thiadiazole and its 5-substituted derivatives have been measured and assigned based on reference data, as well as homo- and heteronuclear 2 D NMR experiments. In addition, the GIAO/DFT approach at the B3LYP level of theory using the 6-311G basis set was used to calculate the 13 C NMR chemical shifts. Although this method gives reliable results for 2-arylhydrazones of 1,3-diphenylpropanetrione, 2-phenacylpyridines, (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines, 4-fluoroanilines, (1Z,3Z)-1,4-di(pyridin-2-yl)buta-1,3-dienediols and their tautomeric forms, the calculated chemical shifts for the 1,3,4-thiadiazoles studied are less satisfactory. Presence of the sulfur atom(s) seems to be responsible for such behavior.
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Loghmani-Khouzani H. et al. GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles // Phosphorus, Sulfur and Silicon and the Related Elements. 2007. Vol. 182. No. 9. pp. 2217-2225.
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Loghmani-Khouzani H., Rauckyte T., Osmialowski B., Gawinecki R., Kolehmainen E. GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles // Phosphorus, Sulfur and Silicon and the Related Elements. 2007. Vol. 182. No. 9. pp. 2217-2225.
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TY - JOUR
DO - 10.1080/10426500701407755
UR - https://doi.org/10.1080/10426500701407755
TI - GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles
T2 - Phosphorus, Sulfur and Silicon and the Related Elements
AU - Loghmani-Khouzani, Hossein
AU - Rauckyte, Teresa
AU - Osmialowski, Borys
AU - Gawinecki, Ryszard
AU - Kolehmainen, Erkki
PY - 2007
DA - 2007/07/16
PB - Taylor & Francis
SP - 2217-2225
IS - 9
VL - 182
SN - 1042-6507
SN - 1563-5325
SN - 1026-7719
ER -
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BibTex (up to 50 authors)
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@article{2007_Loghmani-Khouzani,
author = {Hossein Loghmani-Khouzani and Teresa Rauckyte and Borys Osmialowski and Ryszard Gawinecki and Erkki Kolehmainen},
title = {GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles},
journal = {Phosphorus, Sulfur and Silicon and the Related Elements},
year = {2007},
volume = {182},
publisher = {Taylor & Francis},
month = {jul},
url = {https://doi.org/10.1080/10426500701407755},
number = {9},
pages = {2217--2225},
doi = {10.1080/10426500701407755}
}
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MLA
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Loghmani-Khouzani, Hossein, et al. “GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles.” Phosphorus, Sulfur and Silicon and the Related Elements, vol. 182, no. 9, Jul. 2007, pp. 2217-2225. https://doi.org/10.1080/10426500701407755.