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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Asiri, A. M. Sas, E. B. Kurt, M. Atac, A. Karabacak, M. Kose, E. |
| Description | Country affiliation: Turkey Author Affiliation: Karabacak M ( Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey.); Kose E ( Department of Physics, Celal Bayar University, Manisa, Turkey. Electronic address: etemmm43@gmail.com.); Sas EB ( Department of Physics, Ahi Evran University, Kirsehir, Turkey.); Kurt M ( Department of Physics, Ahi Evran University, Kirsehir, Turkey.); Asiri AM ( Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia); Atac A ( Department of Physics, Celal Bayar University, Manisa, Turkey.) |
| Abstract | The spectroscopic (FT-IR, FT-Raman, (1)H and (13)C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts ((1)H and (13)C) were recorded in DMSO solution. The (1)H and (13)C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing. |
| ISSN | 13861425 |
| Volume Number | 136 Pt B |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Boronic Acids Chemistry Magnetic Resonance Spectroscopy Models, Molecular Quantum Theory Spectrum Analysis, Raman Carbon-13 Magnetic Resonance Spectroscopy Dimerization Electrons Molecular Conformation Nonlinear Dynamics Optical Phenomena Proton Magnetic Resonance Spectroscopy Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Static Electricity 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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