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

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dc.contributor.authorLatha N.
dc.contributor.authorBarathi D.
dc.contributor.authorUthaya Kumar M.
dc.contributor.authorVinitha G.
dc.contributor.authorMani R.
dc.contributor.authorAtac A.
dc.contributor.authorKose E.
dc.date.accessioned2024-07-22T08:06:03Z
dc.date.available2024-07-22T08:06:03Z
dc.date.issued2021
dc.description.abstractThe 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.
dc.identifier.DOI-ID10.1007/s11164-021-04418-6
dc.identifier.issn09226168
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/13359
dc.language.isoEnglish
dc.publisherSpringer Science and Business Media B.V.
dc.subjectCharge transfer
dc.subjectFourier transform infrared spectroscopy
dc.subjectMolecular interactions
dc.subjectMolecular orbitals
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectOptical properties
dc.subjectSurface analysis
dc.subjectThallium alloys
dc.subjectExperimental investigations
dc.subjectFourier transform infrared
dc.subjectLowest unoccupied molecular orbital
dc.subjectMolecular electrostatic potentials
dc.subjectNon-linear optical properties
dc.subjectNuclear magnetic resonance(NMR)
dc.subjectTheoretical investigations
dc.subjectThird-order nonlinear optical
dc.subjectNonlinear optics
dc.titleStructural, spectral, experimental, and theoretical investigations of (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate
dc.typeArticle

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