Spectroscopic Examination, DFT Calculations, Electronic and Optical Properties of α-santonin
Palani Murugan1, S. Jeyavijayan2, K. Viswanathan3
1Palani Murugan, Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair Andaman & Nicobar Islands, India.
2S. Jeyavijayan, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
3K. Viswanathan, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
Manuscript received on 08 January 2020 | Revised Manuscript received on 30 January 2020 | Manuscript Published on 04 February 2020 | PP: 101-107 | Volume-8 Issue-4S4 December 2019 | Retrieval Number: D10391284S419/2019©BEIESP | DOI: 10.35940/ijrte.D1039.1284S419
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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: In this work, the FTIR and FT-Raman spectra of α-santonin have been recorded and vibrational analysis of the compound were carried out from the observed data. The molecular parameters such as bond length, bond angle, frequencies and spectral intensities were estimated with the help of density functional theory (DFT/B3LYP) method. The calculated and experimental spectra were compared and the stability of the molecule has been studied by the natural bond orbital analysis. The electronic properties like HOMO-LUMO have also been analyzed. The nonlinear optical properties of the molecule have been analyzed by calculating the first hyperpolarisability and comparing with urea.
Keywords: FTIR, FT-Raman, DFT Calculations, α-Santonin.
Scope of the Article: Properties and Mechanics of Concrete