Browsing by Author "Barathi D."

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    Crystal structure, experimental and DFT of (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one
    (Asian Publication Corporation, 2021) Jeeva P.; Barathi D.; Prabakaran K.; Seenivasa Perumal M.; Atac A.; Kose E.
    Single crystals of a organic compound, (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one (4FPA) were grown by the slow evaporation technique and characterized by X-ray diffraction and FT-IR spectra. The normal mode frequencies, intensities and the corresponding vibrational assignments were calculated using the GAUSSIAN 09W set of quantum chemistry codes at the DFT/B3LYP levels of theory using the 6-31+G(d,p) basis set. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. Reactivity features were determined based on global descriptors, electron density mapping and Fukui analysis to reveal the electrophilic and nucleophilic coordination of them. The thermodynamic and intramolecular interactions were also investigated. The non-covalent interaction mapped by reduced density gradient method reveals possible methyl (CH3) influence on the ring and NH groups with their reactivity and nonlinear optical properties of 4FPA were found by first-order hyperpolarizability. © 2021 Chemical Publishing Co.. All rights reserved.
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    Structural, spectral, experimental, and theoretical investigations of (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate
    (Springer Science and Business Media B.V., 2021) Latha N.; Barathi D.; Uthaya Kumar M.; Vinitha G.; Mani R.; Atac A.; Kose E.
    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. © 2021, The Author(s), under exclusive licence to Springer Nature B.V.
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    Structural, theoretical and third order nonlinear optical properties of (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate
    (Taylor and Francis Ltd., 2021) Latha N.; Barathi D.; Uthaya Kumar M.; Vennila K.N.; Vinitha G.; Mani R.; Louhi-Kultanen M.; Bardak F.; Atac A.; Kose E.
    The title compound (E)-N’-(4-chlorobenzylidene)-4-fluorobenzohydrazide monohydrate (CBFBH) is a novel hydrazone Schiff base compound, synthesized and characterized by FTIR, 1H and 13C NMR, UV-Vis and single crystal X-ray diffraction analyses. Quantum chemical computations were performed by Density Functional Theory (DFT) with B3LYP/6-311G (d,p) level to study the structural and spectral properties of the synthesized compound. Reliability of the crystal structure was visualized by Hirshfeld surface analysis. Third-order nonlinear optical polarization coefficient was calculated by Z-scan technique. © 2021 Taylor & Francis Group, LLC.