title: 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.
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.
authors: Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran.
authors: Z
authors: Z
authors: Asadi
authors: Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran.
authors: M B
authors: MB
authors: Asnaashariisfahani
authors: Laboratory of Theoretical Chemistry, Department of Chemistry, Payame Noor University, Tehran, Iran. Electronic address: vessally@yahoo.com.
authors: E
authors: E
authors: Vessally
authors: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
authors: M D
authors: MD
authors: Esrafili
mesh_terms: D001569:Benzodiazepines / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: C000602501:diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate; D001569:Benzodiazepines
keywords: Ab initio; DFT; Ethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioates; FT-IR; GIAO; NMR chemical shifts