Vibrational Spectroscopic and Computational Analysis of 5-chloro-2-hydroxy Acetophenone
Palani Murugan1, S. Jeyavijayan2, Naidu Dhanpal Jayram3, K. Viswanathan4
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.
3Naidu Dhanpal Jayram, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
4K. Viswanathan, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
Manuscript received on 20 January 2020 | Revised Manuscript received on 29 January 2020 | Manuscript Published on 04 February 2020 | PP: 254-259 | Volume-8 Issue-4S4 December 2019 | Retrieval Number: D10431284S419/2019©BEIESP | DOI: 10.35940/ijrte.D1043.1284S419
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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: Fourier Transfer infrared and Raman spectra in the range of 4000-400 cm-1 and 3500-50 cm-1 were recorded to study the vibrational spectra of 5-chloro-2-hydroxyacetophenone (CHAP). Using density functional theory (DFT/B3LYP) with 6-31+G(d,p) and 6-311++G(d,p) basis sets the various geometrical parameters such as Raman activities, infrared intensities and optimum frequencies were calculated. The HOMO-LUMO energy gap has been computed which confirms the charge transfer of the molecular system. Mulliken’s atomic charges associated with each atom and thermodynamic parameters have also been reported with the same level of DFT.
Keywords: 5-Chloro-2-Hydroxy Acetophenone, FTIR, FT-Raman, DFT.
Scope of the Article: Computational Biology