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Quantum Chemistry

Optimized Geometry, Charge Distributions, Frontier Molecular Orbital Analysis and NLO Efficiency of BIS (4-Methoxyanilinium) Adipate by Quantum Chemical Calculations

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Authors: Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., V. Siva, A. Shameem, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., A. Murugan, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India., S. Athimoolam, Department of Physics, University College of Engineering Nagercoil, Anna University, Nagercoil- 629 004, India, S. Asath Bahadur, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India, and Condensed Matter Physics Laboratory, International Research Centre, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, India

Year

2019

Paper ID

1939

Status

Peer-reviewed

Abstract Read

~2 min

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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.

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In this work, optimized molecular geometry, vibrational and electronic properties of Bis(4-methoxylanilinium) adipate (4MAA) was obtained by Quantum chemical analysis using...

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References & Citation Signals

[1] DOI https://doi.org/10.35940/ijeat.a1175.1291s419 [2] Publisher https://doi.org/10.35940/ijeat.a1175.1291s419

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