Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives | ||||
Egyptian Journal of Chemistry | ||||
Volume 66, Issue 11, November 2023, Page 611-619 PDF (776.76 K) | ||||
Document Type: Original Article | ||||
DOI: 10.21608/ejchem.2023.189866.7517 | ||||
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Authors | ||||
samia M. Al-Montaser1; Abeer M. El-Naggar2; nour el-din ahmed 3; Ali Khalil1; Eslam M. Abbas4 | ||||
1Chemistry Department Faculty of Science Ain Shams University Abbasiya,Cairo,11566, Egypt | ||||
2Department of Chemistry, Faculty of Science, Ain Shams University, Abbassiya 11566, Cairo, Egypt | ||||
3Ain shams university, faculty of science | ||||
4Department of Chemiatry, faculty of science, ain shams University, Cairo, Egypt | ||||
Abstract | ||||
In this study, new pyrazole and pyridine derivatives bearing thiophene moieties have been prepared by condensing 1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one 1 with different nitrogen and carbon nucleophiles such as hydrazine, guanidine hydrochloride afforded compounds 2,3. Reaction of hydrazine derivative 2 with carbone electrophile such as benzyl chloride, chloroacetic acid and chloroacetyl chloride gave the corresponding pyrazol derivatives 4-6. condensation of pyrimidine derivative 3 with cyclohexanone and dichlorobenzaldehyde gave shiff`s base 7, 8. Elemental and spectroscopic evidence characterized all the newly synthesized compounds. The molecular electronic structures have been studied and computed with density function theory framework (DFT). We studied the electrophilicity of these compounds to determine the most active compound, which was compound 5. | ||||
Keywords | ||||
Pyrazole; Pyrimidine; DFT; Thiophene | ||||
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