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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Terzioglu, Cabir Parlak, Cihan Cetin, Sedat Akdogan, Mustafa Yildirim, Gürcan |
| Description | Country affiliation: Turkey Author Affiliation: Cetin S ( Abant Izzet Baysal University, Department of Chemistry, Bolu 14280, Turkey.) |
| 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. |
| ISSN | 13861425 |
| Issue Number | 5 |
| Volume Number | 79 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-09-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Acrylates Chemistry Biphenyl Compounds Models, Chemical Models, Theoretical Molecular Structure Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Thermodynamics Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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