Synthesis, Experimental, DFT and NICS studies on derivatives of Quinazolin-4-ones

چکیده مقاله

Qinazolinone derivatives are an important class of hetrocycles that display a wide range of biological, pharmacological and medicinal properties. In this research, a series of Quinazolin-4-ones were synthesized by one pot cyclocondasation of pyrazole carbaldehyde, isatoic anhydride and ammonium acetate in H2O (1ml) and EtOH (3ml) under reflux in the presence of Cu(OAC)2. Density functional theory (DFT) calculation on the B3LYP level of theory along with standard 6-311++ G** (d, p) basis set were used to optimize the geometry and calculate the 1HNMR spectra of the derivatives of Quinazoline-4-ones. It was found that the calculated spectra are in good agreement with the experimental spectra. Aromaticity, the property resulting from cyclic conjucation. Is an important concept in chemistry. In the continuation of study, was interested in evaluation of aromaticity of the synthesized compounds using nucleus independent chemical shift (NICS). The calculated NICS indicate that the rings in synthesized derivatives of Quinazolinones are aromatic.

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