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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Navarrete, Angélica Aguirre, Gerardo Çirak, Çagri Sert, Yusuf Dogan, Hatice Somanathan, Ratnasamy |
| Description | Author Affiliation: Sert Y ( Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey); Dogan H ( Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey.); Navarrete A ( Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.); Somanathan R ( Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.); Aguirre G ( Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.); Çirak Ç ( Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.) |
| Abstract | In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. |
| ISSN | 13861425 |
| Volume Number | 128 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-07-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Cinnamates Chemistry Hydrocarbons, Fluorinated Models, Molecular Chemical Synthesis Molecular Structure Spectroscopy, Fourier Transform Infrared Methods Spectrum Analysis, Raman Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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