Quantum Chemical Examination on Structural, Spectroscopic, Population and Molecular Orbitals Analysis of NLO Active 4-Methoxyaniline Hydroquinone for Optoelectronics Applications
V. Siva1, A. Shameem2, A. Murugan3, S. Athimoolam4, S. Asath Bahadur5
1V. Siva, Research Centre, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
2A. Shameem, Research Centre, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
3A. Murugan, Research Centre, Department of Physics, Kalasalingam Academy of Research and Education College, Krishnankoil (Tamil Nadu), India.
4S. Athimoolam, Department of Physics, University College of Engineering, Nagercoil, Anna University, Nagercoil (Tamil Nadu), India.
5S. Asath Bahadur, Research Centre, 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: 891-902 | Volume-8 Issue-4S2 December 2019 | Retrieval Number: D11701284S219/2019©BEIESP | DOI: 10.35940/ijrte.D1170.1284S219
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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: Quantum chemical calculations of molecular geometry, HOMO-LUMO, Mulliken charge distributions and vibrational assignments of 4-methoxyaniline hydroquinone (4MAHQ) were carried out by DFT (B3LYP) and HF methods. Spectral analysis on 4MAHQ has been studied both by the computational and experimental methods to assign vibrational modes of all the functional groups. The investigation is extensive to calculate the FMOs, population analysis, Molecular Electrostatic Potential and Non Linear Optical efficiency of 4MAHQ. The electron affinity, ionization and chemical potential, electrophilicity index, chemical hardness, electro negativity and global softness of 4-methoxyaniline hydroquinone were calculated by FMO analysis.
Keywords: Density Functional Theory, HOMO-LUMO, FTIR/FT-Raman, NLO.
Scope of the Article: Structural Engineering