Electronic Structure, Nonlinear Optical Properties and Spectroscopic Studies of 4-Methyl-3-Nitropyridine-1-Carbonitrile using Density Functional Theory

Authors: I. Ragavan, A. Prakasam, P.M. Anbarasan,
Abstract: The structural, electronic, and spectroscopic properties of 4-Methyl-3-nitropyridine-1-carbonitrile (4MNC) have been investigated from theoretical and vibrational spectroscopic point of view employing quantum chemical method utilizing GAUSSIAN 09. A detailed study of geometrical parameters, Infrared and Raman spectra, and electronic properties were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr (B3LYP) and HF Methods by employing 6-311++G(d,p) basis sets. The FTIR and FT-Raman Spectra has been recorded using Fourier transform FT-IR and FT-Raman spectroscopy in the region 4000-400 cm-1.The energy gap between Highest Occupied Molecular Orbital (HOMO) - Lowest Unoccupied Molecular Orbital (LUMO) is measured. The HOMO and LUMO study suggests the existence of charge transfer within the molecule. The NLO properties such as polarizability (αtot) and molecular first order hyperpolarizability (β) and thermodynamic analysis of the title compound are computed with DFT/B3LYP and HF 6-311++G (d,p) level of theory. These results indicate that 4-Methyl-3-nitropyridine-1-carbonitrile could be candidate compounds for the potential use in application such as solar cells and biochemistry.