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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Çirak, Çagri Sert, Yusuf Karakaya, Mustafa Eskiyurt, Buse Kürekçi, Mehmet |
| Description | Author Affiliation: Karakaya M ( Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey. Electronic address: mkarakayafizik@hotmail.com.); Kürekçi M ( Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.); Eskiyurt B ( Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.); Sert Y ( Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey); Çirak Ç ( Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.) |
| Abstract | In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. |
| ISSN | 13861425 |
| Volume Number | 135 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-01-25 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Gliclazide Chemistry Hypoglycemic Agents Models, Molecular Quantum Theory Vibration Electrons Molecular Conformation Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Thermodynamics 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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