Molecular Interaction Studies between Methylamine and 2-Nitrobenzoic Acid by Quantum Chemical Calculation (FT-IR, FMO, GCRD, MEP, NLO) and Dielectric Relaxation Analysis

M. Aravinthraj¹ , F. Liakath Ali Khan² , J. Udayaseelan³ , R. Santhosh Kumar⁴

Section:Research Paper, Product Type: Isroset-Journal
Vol.7 , Issue.3 , pp.71-82, Jun-2019

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v7i3.7182

Online published on Jun 30, 2019

Copyright © M. Aravinthraj, F. Liakath Ali Khan, J. Udayaseelan , R. Santhosh Kumar . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
The FTIR spectrum of methylamine with 2-nitrobenzoic acid (ma2nba) in liquid phase is recorded and the comprehensive vibrational assignments and PED is attained by the vibrational energy distribution analysis. Ma2cba was theoretically optimized and FMO, nonlinear optical, molecular surfaces and comparison between Mulliken and natural charges were also performed by DFT method with B3LYP/6-311++G(d,p) basis set. The charge transfers in the molecule confirmed by the HOMO and lowest LUMO. Dielectric relaxation parameters like dielectric constant, dielectric loss, average and overall relaxation time, molar free energy of activation for viscous flow and the molar free energy of dielectric relaxation of ma2nba have been calculated over five different molar ratios (1:3, 1:2, 1:1, 2:1, 3:1) at room temperature by Higasi’s method. These parameters are inferred in terms of molecular association and dipolar orientation. Moreover, the relaxation time found maximum at 1:1 molar ratio.

Key-Words / Index Term :
Quantum Chemical Calculations, B3LYP, HOMO, LUMO, DOS, NBO, NLO, Dielectric Relaxation

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