Crystal structure, experimental and DFT of (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one

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dc.contributor.authorJeeva P.
dc.contributor.authorBarathi D.
dc.contributor.authorPrabakaran K.
dc.contributor.authorSeenivasa Perumal M.
dc.contributor.authorAtac A.
dc.contributor.authorKose E.
dc.date.accessioned2024-07-22T08:06:04Z
dc.date.available2024-07-22T08:06:04Z
dc.date.issued2021
dc.description.abstractSingle 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.
dc.identifier.DOI-ID10.14233/ajchem.2021.23259
dc.identifier.issn09707077
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/13371
dc.language.isoEnglish
dc.publisherAsian Publication Corporation
dc.rightsAll Open Access; Gold Open Access
dc.titleCrystal structure, experimental and DFT of (Z)-4-((4-fluorophenyl)amino)pent-3-en-2-one
dc.typeArticle

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