Synthesis, Characterization and Computational Study of Some New Heterocyclic Derived from 1-(biphenyl-4-yl)-3-(furan-2-yl)prop-2-en-1-one

An efficient and practical synthesis of pyrazole, isoxazole and pyrmidine derivatives structures was achieved through cyclization of hydrazine hydrate , hydroxylamine hydrochloride, urea and thiourea with α,β-unsaturated ketones (chalcones) using glacial acetic acid or alkaline media as catalyst under thermal condition. The synthesized compounds were characterized by means of their IR- and NMR-spectral data, and elemental analysis. The structural and electronic properties of eight para- substituted phenyl selenobenzoates have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 of theory and Density Functional theory at the B3LYP/3-21G levels of theory. The optimized structures, relative binding energies, atomic charges, position of HOMO and LUMO of the molecules are obtained