Vibrational Spectra, DFT Calculations, Electronic and Optical Properties of 3-bromo-o-xylene
S. Jeyavijayan1, Palani Murugan2, M. S. Revathy3, S. Kokila4, K. Gurushankar5
1S. Jeyavijayan, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
2Palani Murugan, Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair Andaman & Nicobar Islands, India.
3M. S. Revathy, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
4S. Kokila, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
5K. Gurushankar, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
Manuscript received on 03 December 2019 | Revised Manuscript received on 21 December 2019 | Manuscript Published on 31 December 2019 | PP: 907-913 | Volume-8 Issue-4S2 December 2019 | Retrieval Number: D11721284S219/2019©BEIESP | DOI: 10.35940/ijrte.D1172.1284S219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: The vibrational spectra of 3-bromo-o-xylene have been studied by FTIR and FT-Raman spectra in the regions 4000-400 cm-1 and 3500-50 cm-1 , respectively. The geometrical parameters, frequencies and spectral intensities were calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The experimental and theoretical spectra are compared. The UV–Vis spectral analysis and the HOMO-LUMO of the molecule has been calculated which confirms the charge shift of the molecular system. The natural bond orbital investigation has been found for different bonding, antibonding and lone pair interactions and mapped molecular electrostatic potential (MEP) have also been reported.
Keywords: FTIR, FT-Raman, DFT Calculations, 3-bromo-o-xylene, NBO.
Scope of the Article: Properties and Mechanics of Concrete