Spectroscopic Examination using Density Functional Theory Calculations on 3-chloro-5-Methoxyphenol
Palani Murugan1, S. Jeyavijayan2, M. S. Revathy3, K. Guru Shankar4
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.
3M. S. Revathy, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
4K. Guru Shankar, 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: 113-118 | Volume-8 Issue-4S4 December 2019 | Retrieval Number: D10411284S419/2019©BEIESP | DOI: 10.35940/ijrte.D1041.1284S419
Open Access | Editorial and Publishing Policies | Cite | Mendeley | Indexing and Abstracting
© 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 complete vibrational assignment of 3-chloro-5-methoxyphenol (CMOP) has been identified by the observed IR and Raman spectral data and vibrational frequencies were calculated by density functional theory method. The ability of the computational method for describing the vibrational modes can be understood by comparing experimental and theoretical spectra. Besides, frontier molecular orbital, Mulliken’s charge analyses and molecular electrostatic potential (MEP) surfaces have been computed. The natural bond orbital (NBO) analysis has been studied to analyze the charge delocalization and molecular hyperconjugative interactions.
Keywords: DFT Calculations, FTIR, FT-Raman, 3-chloro-5-Methoxyphenol.
Scope of the Article: Digital Signal Processing Theory