Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives
1
Department of Green Chemistry, National Research Center, Dokki, P.O. Box. 12622, Cairo, Egypt
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Publication type: Journal Article
Publication date: 2018-03-31
SJR: —
CiteScore: —
Impact factor: —
ISSN: 21532249, 21532257
General Medicine
Abstract
Regioselective facile synthesis of innovative heterocycles from the reaction of 2-cyano-N-cyclohexylacetamide (3) with hydrazonoyl chloride (4) in basic condition afforded amino pyrazole derivative 6. The behavior of acetamide 3 with phenylisothiocyanate in DMF/KOH surveyed by addition of the α-halo ketones to yeild the corresponding thiophene derivative 13a, 13b, 16, 18 and 1,3-thiazoles 21. Reaction of intermediate potassium salt 9 with hydrazonoyl chloride 22a-e furnished the corresponding 1,2,4-thiadiazoles 24a-e. Density functional theory (DFT) calculations at the B3LYP and HF techniques combined with 6-31G(d) basis set to investigate the equilibrium geometry of the innovative compound pyrazoles 6 and the stability affording of HOMO/LUMO molecular orbitals.
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11
Total citations:
11
Citations from 2024:
2
(18.18%)
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GOST
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Ragab E. A. et al. Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives // European Journal of Chemistry. 2018. Vol. 9. No. 1. pp. 30-38.
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Ragab E. A., Fahim A. M., Shaaban M. R., Ragab E. A. Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives // European Journal of Chemistry. 2018. Vol. 9. No. 1. pp. 30-38.
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RIS
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TY - JOUR
DO - 10.5155/eurjchem.9.1.30-38.1675
UR - https://doi.org/10.5155/eurjchem.9.1.30-38.1675
TI - Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives
T2 - European Journal of Chemistry
AU - Ragab, Eman A.
AU - Fahim, Asmaa M.
AU - Shaaban, Mohamed Rabie
AU - Ragab, Eman Ali
PY - 2018
DA - 2018/03/31
PB - European Journal of Chemistry
SP - 30-38
IS - 1
VL - 9
SN - 2153-2249
SN - 2153-2257
ER -
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BibTex (up to 50 authors)
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@article{2018_Ragab,
author = {Eman A. Ragab and Asmaa M. Fahim and Mohamed Rabie Shaaban and Eman Ali Ragab},
title = {Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives},
journal = {European Journal of Chemistry},
year = {2018},
volume = {9},
publisher = {European Journal of Chemistry},
month = {mar},
url = {https://doi.org/10.5155/eurjchem.9.1.30-38.1675},
number = {1},
pages = {30--38},
doi = {10.5155/eurjchem.9.1.30-38.1675}
}
Cite this
MLA
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Ragab, Eman A., et al. “Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives.” European Journal of Chemistry, vol. 9, no. 1, Mar. 2018, pp. 30-38. https://doi.org/10.5155/eurjchem.9.1.30-38.1675.