Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods

• The structure of 7 was synthesized via one-pot multi-component reaction.
• The compound 7 was characterized by IR, NMR and mass spectra.
• IR and NMR spectra were calculated with B3LYP and HF levels.
• The result of the B3LYP level is closer to the experimental data.

In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was synthesized and characterized by FT-IR, 1H NMR, 13C NMR spectroscopy, elemental analyses and mass spectra. The reliabilities of various ab initio methods including HF and B3LYP were evaluated. The bond lengths, bond angles, dihedral angles, charge density on atoms at 7 were calculated. The ab initio calculations indicated that the B3LYP method with a 6-311++G(d,p) basis set can give accurate results. The 13C NMR and 1H NMR chemical shifts of 7 calculated and compared with the related experimental data. The HOMO, LUMO, molecular electrostatic potential (MEP) of 7 were investigated. The thermodynamic parameters and physico-chemical properties were calculated.

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