Molecular Structure and Quantum Chemical Calculations of 2, 4-Difluoroanisole
S. Jeyavijayan1, Palani Murugan2, M. S. Revathy3, K. Guru Shankar4, K. Viswanathan5
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.
4K. Guru Shankar, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
5K. 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: 125-130 | Volume-8 Issue-4S4 December 2019 | Retrieval Number: D10451284S419/2019©BEIESP | DOI: 10.35940/ijrte.D1045.1284S419
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: FTIR / FT-Raman spectra in the regions 4000-400 cm-1 /3500-50 cm-1 are utilized for studying the molecular vibrations of 2,4-difluoroanisole (DFA). The optimized molecular structure and vibrational analysis of the DFA were estimated with the experimental as well as quantum chemical studies from ab initio and DFT calculations. The chemical shifts of 1H and 13C NMR were calculated. In addition, the thermodynamic and important electronic properties like HOMO-LUMO, NPA charge analyses have been examined. With the aid of NBO (Natural Bond Orbital) analysis, inter and intra molecular interactions are also illustrated.
Keywords: 2,4-difluoroanisole, FTIR, FT-Raman, NMR, ab initio, B3LYP.
Scope of the Article: Sustainable Structures