Computational study of Nitrate and Chloride based 4-Carboxyaniline single crystal

International Journal of Applied Physics

© 2020 by SSRG - IJAP Journal

Volume 7 Issue 1

Year of Publication : 2020

Authors : S.N.Saravanamoorthy, M.Sivasakthi, G.Karthikadevi, G.Sathiyapriya

10.14445/23500301/IJAP-V7I1P113

How to Cite?

S.N.Saravanamoorthy, M.Sivasakthi, G.Karthikadevi, G.Sathiyapriya, "Computational study of Nitrate and Chloride based 4-Carboxyaniline single crystal," SSRG International Journal of Applied Physics, vol. 7,  no. 1, pp. 83-95, 2020. Crossref, https://doi.org/10.14445/23500301/IJAP-V7I1P113

Abstract:

Full geometry optimizations of 4-Carboxyaniline, 4-Carboxyanilinium Nitrate and 4-Carboxyanilinium chloride have been carried out without imposing any constraint using Gaussian 09 program package. The experimental FT-IR and FT-Raman spectra of the title compounds had been taken from the literature in the region (4000-500) cm-1. The observed frequencies of the spectra were scaled using scale factor yielding good agreement between observed and calculated frequencies. Theoretical calculations were performed in order to study the optimized conformation, polarizability and electrostatic potential distribution of the three compounds using DFT. TD-DFT calculation had been carried out to investigate the adsorption spectra and HOMO-LUMO energies.

Keywords:

DFT, Vibrational spectra, HOMO, LUMO, MESP

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