Synthesis, experimental and theoretical characterization of (E)-2-((2,3-dimethylphenyl)amino)-N?-(furan-2-ylmethylene) benzohydrazide

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dc.authoridAli, Ismat/0000-0002-6021-1411
dc.authoridR.Albayati, Mustafa/0000-0002-7156-9291
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authoridChung, Il-Moon/0000-0003-0163-7305
dc.contributor.authorAlbayati, Mustafa R.
dc.contributor.authorKansiz, Sevgi
dc.contributor.authorLgaz, Hassane
dc.contributor.authorKaya, Savas
dc.contributor.authorDege, Necmi
dc.contributor.authorAli, Ismat H.
dc.contributor.authorSalghi, Rachid
dc.date.accessioned2024-10-26T18:11:31Z
dc.date.available2024-10-26T18:11:31Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractHydrazone derivatives have drawn much attention because of their large pharmacological applications. In the present work, the compound (E)-2-((2,3-dimethylphenyl)amino)-N'-(furan-2-ylmethylene)benzohydrazide, noted C20H19N3O2 was synthesized, and its 3D structure was determined by X-ray crystallography. Structural characterization by X-ray crystallography was supported by Density Functional Theory (DFT) and Hartree Fock (HF) calculations. Intermolecular interactions in the crystal network were determined using Hirshfeld surface analyses. The optimized geometry, global reactivity descriptors, Natural Bond Orbital (NBO) analysis, and HOMO-LUMO of the molecule were computed using the DFTB3LYP method and 6-311++G (d,p) basis set. The C20H19N3O2 has a monoclinic system and P2(1)/c space group with parameters a = 13.8181 (10) angstrom, b = 16.1969 (10) angstrom, c = 8.1285 (7) angstrom, b = 104.546 (6)degrees and Z = 4. It forms an S(6) ring motif with an intramolecular NdH center dot center dot center dot O hydrogen bond. Hirshfeld surface analysis and 2D fingerprint plots signify meaningful interactions in crystal packing [H center dot center dot center dot H (47.2%), C center dot center dot center dot H/ H center dot center dot center dot C (29%), and O center dot center dot center dot H/H center dot center dot center dot O (13.3%) contacts]. Atomic charges were predicted using the Mulliken population and the NBO theory. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. The local reactivity was examined by determining the Fukui functions and dual descriptor indices. (C) 2020 Elsevier B.V. All rights reserved.
dc.description.sponsorshipDeanship of Scientific Research at King Khalid University [R.G.P. 2/94/41]; Ondokuz Mayis University [PYO.FEN.1906.19.001]
dc.description.sponsorshipThe authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under grant number R.G.P. 2/94/41. This study was supported by Ondokuz Mayis University under project No. PYO.FEN.1906.19.001.
dc.identifier.doi10.1016/j.molstruc.2020.128518
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85086071682
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128518
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30712
dc.identifier.volume1219
dc.identifier.wosWOS:000569381800016
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectHydrazone
dc.subjectX-ray crystallography
dc.subjectHirshfeld surface analysis
dc.subjectDFT
dc.subjectNBO
dc.subjectFukui function
dc.titleSynthesis, experimental and theoretical characterization of (E)-2-((2,3-dimethylphenyl)amino)-N?-(furan-2-ylmethylene) benzohydrazide
dc.typeArticle

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