Authors: Vishrut Chaudhary

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Abstract

In the present work, the non-linear optical properties and thermodynamic functions of 2,5-Dimethoxy-4-nitroaniline have been investigated theoretically using Hartree–Fock (HF) and Density Functional Theory (DFT) methods. The electric dipole moment (µ), mean polarizability (?), anisotropy of polarizability (??), and first hyperpolarizability (?) have been calculated to evaluate the non-linear optical (NLO) response of the molecule. The optimized molecular structure, electronic properties, and vibrational characteristics were obtained using appropriate computational methods. The calculated NLO parameters indicate the ability of the molecule to exhibit significant optical non-linearity, which may be attributed to the presence of electron-donating methoxy and amino groups together with the electron-withdrawing nitro group. Thermodynamic functions, including heat capacity, entropy, and enthalpy changes, were also evaluated at different temperatures to understand the thermal behaviour and stability of the molecule. The comparative results obtained from HF and DFT calculations provide useful information about the structural, electronic, optical, and thermodynamic characteristics of 2,5-Dimethoxy-4-nitroaniline and indicate its potential relevance for molecular NLO applications.

Introduction

Aniline and its derivatives have been exclusively used for chemical dyes industries [1] pharmaceutical sector [2] electro optical world [3]. Nonlinear optical molecules are much more interesting because of their wide applications of optical signal processing, data storage and telecommunication, optical computing [4-8]. Antibacterial activity of some half-substituted compounds has been discussed by Vidhya et al [9-11] for treatment of cancer is of great importance. Cancer is curse for society so its study is too much important in field of research. Aniline is also responsible for bladder cancer [12], forest dieback reported in WHO report in 1995. The beautiful use of anilines and their derivative is to form indigo dye for blue jeans in the dye industry [13-16]. Polyaniline an important derivative of anilines is considered as an emerging conducting polymer in the polymer industries due to its methodical preparation environmental stability and having good electrochemical properties [17-18].For this purpose, details of various studies conducted on aniline and its derivatives are very important. There are molecular geometry changes due to extended interaction of amino group a with an aromatic ring [19-20]. The inclusion of any group for atom by substitution in the parent aniline also leads to charge distribution variation in the molecule widely affects the geometry and its vibrational parameters [21]. Shanker et al [22] studied 2-chloro-6-methylaniline with Raman and infrared spectra. A detailed study of spectral analysis and NLO, NBO, and HOMO-LUMO of 2, 3-diflouroaniline and 2,4-difluoraniline have been done. Vibrational Spectral and first order hyperpolarizability of - N-Phenylbenzene sulfonamide and 2,5-difluoro nitrobenzene calculated have been [23-25]

Conclusion

The calculated NLO properties provide a chance to the compound used as non-linear optical material due to its wide used in paint, dye, biological and chemical industries. Thermodynamic data can be used to calculate the other thermodynamics properties and predict the pathway of any related chemical reaction according to the law and relationship of thermodynamics in thermochemical field.

References

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