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Updated: Apr 17, 2026

Facile Preparation of 2Z,4E-Dienamides by the Olefination of Electron-deficient Alkenes with Allyl Acetate
Published on: June 21, 2017
Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using
Z Asadi1, M B Asnaashariisfahani1, E Vessally2
1Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran.
Abstract:
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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