Growth, spectral and quantum chemical investigations on N-butyl-4-nitroaniline single crystal for nonlinear optical and optoelectronic device applications

N-butyl-4-nitroaniline (NB4N), an organic chromophore crystal, was synthesized by a slow solvent evaporation method. Single - crystal X-ray diffraction analysis was carried out to determine the cell parameter values. A UV–Vis-NIR spectral analysis was performed to investigate the band gap energy and...

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Bibliographic Details
Published in:Journal of materials science. Materials in electronics 2023-04, Vol.34 (10), p.895, Article 895
Main Authors: Asha, A., Jayaprakash, P., Selvaraj, S., Matharasi, D. Priya, Rajkumar, P.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry and Materials Science
Chromophores
Crystallography
Cut off wavelength
Energy gap
Materials Science
Mathematical analysis
Molecular orbitals
Nonlinear optics
Optical and Electronic Materials
Optics
Optoelectronic devices
Physics
Quantum chemistry
Second harmonic generation
Single crystals
Software
Spectrum analysis
Vibration analysis
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Summary:N-butyl-4-nitroaniline (NB4N), an organic chromophore crystal, was synthesized by a slow solvent evaporation method. Single - crystal X-ray diffraction analysis was carried out to determine the cell parameter values. A UV–Vis-NIR spectral analysis was performed to investigate the band gap energy and optical quality. The direct optical band gap was found to be 4.83 eV and the lower cut-off wavelength is shown to be as low as 235 nm. Vibration frequencies were analyzed using FTIR spectral analysis. The Second Harmonic Generation (SHG) was confirmed via the Kurtz-Perry powder technique. The N-butyl-4-nitroaniline crystal was theoretically acquired using various computational tools to analyse its geometry (B3LYP/6-311++G(d,p)) and electronic properties. The quantum chemical calculations, such as HOMO-LUMO and molecular electrostatic potential, were calculated and presented for NB4N. The donor and acceptor’s interaction and stabilisation energy were analysed by Natural Bond Orbital (NBO) analyses. Quantum chemical evaluations of NLO activity have been computed and reported. The thermodynamic characteristics and hyperpolarizability of N-butyl-4-nitroaniline have been described.
ISSN:0957-4522
1573-482X
DOI:10.1007/s10854-023-10292-2