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

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Abstract

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.

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Acknowledgements

The authors would like to express their gratitude to the Indian Institute of Technology Madras (IITM) sophisticated analytical instruments facility (SAIF) for their assistance with the single crystal XRD and FTIR measurements.

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Authors and Affiliations

  1. Department of Physics, St. Joseph’s Institute of Technology, OMR, Chennai, TamilNadu, 600119, India

    A. Asha & P. Jayaprakash

  2. Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai, TamilNadu, 602105, India

    S. Selvaraj

  3. Department of Chemistry, St. Joseph’s Institute of Technology, OMR, Chennai, TamilNadu, 600119, India

    D. Priya Matharasi

  4. PG Department of Physics, King Nandhivarman College of Arts and Science, Thellar, TamilNadu, 604406, India

    P. Rajkumar

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Contributions

This paper was prepared by the author’s contributions. The first author (AA) prepared the compound and drafted the work. The second and third author (PJ & SS) reviewed the paper. The fourth and fifth author (DPM & PR) did the experimental part and revised the paper for publication.

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Correspondence to P. Jayaprakash.

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Asha, A., Jayaprakash, P., Selvaraj, S. et al. Growth, spectral and quantum chemical investigations on N-butyl-4-nitroaniline single crystal for nonlinear optical and optoelectronic device applications. J Mater Sci: Mater Electron 34, 895 (2023). https://doi.org/10.1007/s10854-023-10292-2

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