Sert, Y. and Mahendra, M. and Chandra and Shivashankar, K. and Puttaraju, K. B. and Dogan, H. and Cırak, C. and Ucun, F. (2014) Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo4,5-imidazo1,2-a pyrimidin-4-one. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 128. pp. 109-118. ISSN 1386-1425
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In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo4,5- imidazo1,2-apyrimidin-4-one (TIP) 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 the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, 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 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 results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | infrared spectroscopy, chemical structure, chemistry, Molecular Structure, procedures, Spectroscopy, Fourier Transform Infrared, Theoretical calculations, Quantum chemistry, Raman spectrometry, FT-IR spectrum, Models, Optimization, Molecular, Raman, Raman scattering, Spectrum Analysis, Heterocyclic Compounds, Potential energy distribution, 3-Ring, Exchange-correlation functions, fused heterocyclic rings, Highest occupied molecular orbital, Imidazo, Lowest unoccupied molecular orbital, Vibrational study |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | Arshiya Kousar Library Assistant |
| Date Deposited: | 31 Aug 2019 09:18 |
| Last Modified: | 17 Sep 2019 07:00 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4303 |
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