Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives

Autor: Zülbiye Kökbudak, Fatma Kandemirli M Izzettin Yilmazer, Fatma Kandemirli, Murat Saracoglu, M. Izzettin Yilmazer
Rok vydání: 2020
Předmět:
Zdroj: Journal of the chemical society of pakistan. 42:746-746
ISSN: 0253-5106
DOI: 10.52568/000679
Popis: Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental analysis, FT-IR, 1H and 13C-NMR spectra. In addition to, quantum chemical calculations were made to find molecular properties of the pyrimidin-1(2H)-ylaminofumarate derivatives (4-6) by using DFT/B3LYP method with 6-311++G(2d,2p) basis set. Quantum chemical features such as EHOMO, ELUMO, energy gap, ionization potential, chemical hardness, chemical softness, electronegativity etc. values for gas and solvent phase of neutral molecules were calculated and discussed.
Databáze: OpenAIRE
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