Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Al-Montaser, Samia M.; El-Naggar, Abeer M.; Ahmed, Nour El-din; Khalil, Ali; Abbas, Eslam M.

doi:10.21608/ejchem.2023.189866.7517

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Document Type : Original Article

Authors

¹ Chemistry Department Faculty of Science Ain Shams University Abbasiya,Cairo,11566, Egypt

² Department of Chemistry, Faculty of Science, Ain Shams University, Abbassiya 11566, Cairo, Egypt

³ Ain shams university, faculty of science

⁴ Department of Chemiatry, faculty of science, ain shams University, Cairo, Egypt

10.21608/ejchem.2023.189866.7517

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.

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