Optimized Geometry, Charge Distributions, Frontier Molecular Orbital Analysis and NLO Efficiency of BIS (4-Methoxyanilinium) Adipate by Quantum Chemical Calculations
V. Siva1, A. Shameem2, A. Murugan3, S. Athimoolam4, S. Asath Bahadur5
1V. Siva, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
2A. Shameem, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
3A. Murugan, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
4S. Athimoolam, Department of Physics, University College of Engineering Nagercoil, Anna University, Nagercoil India.
5S. Asath Bahadur, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil (Tamil Nadu), India.
Manuscript received on 24 November 2019 | Revised Manuscript received on 18 December 2019 | Manuscript Published on 30 December 2019 | PP: 329-340 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11751291S419/19©BEIESP | DOI: 10.35940/ijeat.A1175.1291S419
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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, optimized molecular geometry, vibrational and electronic properties of Bis(4-methoxylanilinium) adipate (4MAA) was obtained by Quantum chemical analysis using 6-311++G(d,p) basis sets. The experimental and computation vibrational spectra have been discussed. Experimental spectra of the 4MAA were recorded in the region 4000–400 cm-1 . The experimental and computational assignments were found to be in good agreement. FMO energies showed that charge transfer had occurred within the molecule. Mulliken charge distribution of the present compound was studied systematically. Furthermore, the hyperpolarizability calculations were analyzed.
Keywords: Organic, Molecular Geometry, HOMO-LUMO and NLO.
Scope of the Article: Bio-Science and Bio-Technology