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Structural, spectral, experimental, and theoretical investigations of (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate

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Abstract

The structural and nonlinear optical properties of the Schiff base material, (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate (FPMBH) were studied. The experimental investigations were performed using Fourier transform infrared (FTIR), ultraviolet (UV) and nuclear magnetic resonance (NMR) spectral techniques. The computational analyses were made by DFT method. A comparison between experimental and theoretical predictions was made and interpreted. The maximum absorption wavelength was found by both experimental and theoretical analyses. The Hirshfeld surface analysis was performed to understand the various molecular interactions. Highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO) analysis was performed for the title molecule to know about the possible charge transfer taking place within the molecule. Reactivity features were also determined by molecular electrostatic potential (MEP) analysis. The third-order nonlinear optical studies were done by z-scan experiment, and the results were discussed.

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Authors and Affiliations

  1. PG and Research Department of Physics, N.K.R. Government Arts College for Women, Namakkal, Tamil Nadu, 637 001, India

    N. Latha & D. Barathi

  2. Department of Physics, Jayarani Arts and Science College for Women, Salem, Tamil Nadu, 636 002, India

    M. Uthaya Kumar

  3. Division of Physics, School of Advanced Sciences, VIT Chennai, Chennai, Tamil Nadu, 600127, India

    G. Vinitha

  4. Department of Chemical and Metallurgical Engineering, School of Chemical Engineering, Aalto University, P.O. Box 16100, 00076, Aalto, Espoo, Finland

    Rajaboopathi Mani

  5. Department of Physics, Faculty of Art and Sciences, Manisa Celal Bayar University, 45140, Manisa, Turkey

    Ahmet Atac & Etem Kose

  6. Department of Electronic and Automation, Manisa Technical Sciences Vocational School, Manisa Celal Bayar University, 45140, Manisa, Turkey

    Etem Kose

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  1. N. Latha
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  2. D. Barathi
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  4. G. Vinitha
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Correspondence to D. Barathi.

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Latha, N., Barathi, D., Uthaya Kumar, M. et al. Structural, spectral, experimental, and theoretical investigations of (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate. Res Chem Intermed 47, 2469–2486 (2021). https://doi.org/10.1007/s11164-021-04418-6

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