title: Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate.
abstract: This study presents the identification of a title compound, p-biphenyloxycarbonylphenyl acrylate by means of experimental and theoretical evidences. The spectroscopic properties of the compound were experimentally investigated by Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz). Moreover, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, thermodynamic properties, atomic charges and ultraviolet-visible (UV-vis) spectra were analyzed utilizing ab initio Hartree-Fock (HF) and Density Functional Theory (B3LYP) methods at 6-31G(d,p) calculation level. It was found that the vibrational frequencies and chemical shifts obtained were shown to have a good agreement with available experimental results. We not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also evaluated the transition state and energy band gap clearly.
authors.affiliation: Abant Izzet Baysal University, Department of Chemistry, Bolu 14280, Turkey.
authors.forename: Sedat
authors.initials: S
authors.lastname: Cetin
authors.forename: Gürcan
authors.initials: G
authors.lastname: Yildirim
authors.forename: Cihan
authors.initials: C
authors.lastname: Parlak
authors.forename: Mustafa
authors.initials: M
authors.lastname: Akdogan
authors.forename: Cabir
authors.initials: C
authors.lastname: Terzioglu
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D001713:Biphenyl Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000179:Acrylates; D001713:Biphenyl Compounds; C562289:p-biphenyloxycarbonylphenyl acrylate