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oai:ojs.www.eurjchem.com:article/1675 2018-03-31T02:22:09Z eurjchem:ART driver

Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives Fahim, Asmaa Mahmoud Farag, Ahmad Mahmoud Shaaban, Mohamed Rabie Ragab, Eman Ali Pyrazoles Thiophene 1 3-Thiazoles DFT calculation 3 4-Thiadiazole Cyclohexylacetamide 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. Atlanta Publishing House LLC 2018-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1675 10.5155/eurjchem.9.1.30-38.1675 European Journal of Chemistry; Vol. 9 No. 1 (2018): March 2018; 30-38 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1675/pdf_1675 Copyright (c) 2018 Authors