Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N?-[(E)-thiophen-2-ylmethylidene]benzohydrazide

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dc.authoridLGAZ, Hassane/0000-0001-8506-5759
dc.authoridChung, Il-Moon/0000-0003-0163-7305
dc.authoridR.Albayati, Mustafa/0000-0002-7156-9291
dc.authoridSalghi, Rachid/0000-0003-4845-8849
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authoridMarzouki, Riadh/0000-0002-2502-2164
dc.authoridKansiz, Sevgi/0000-0002-8433-7975
dc.contributor.authorAlbayati, Mustafa R.
dc.contributor.authorKansiz, Sevgi
dc.contributor.authorDege, Necmi
dc.contributor.authorKaya, Savas
dc.contributor.authorMarzouki, Riadh
dc.contributor.authorLgaz, Hassane
dc.contributor.authorSalghi, Rachid
dc.date.accessioned2024-10-26T18:11:35Z
dc.date.available2024-10-26T18:11:35Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractHydrazones are an important class of organic compounds, which exhibit large pharmacological applications. Hydrazones have long been used for the synthesis of a wide range of useful heterocyclic compounds due to their reactivity toward electrophiles and nucleophiles. Herein, a hydrazone derivative, 2-[(2,3-dimethylphenyl)amino]-N'-[(E)-thiophen-2-ylmethylidene]benzohydrazide, noted C20H19N3OS was synthesized and its three-dimensional structure was determined by X-ray crystallography. Structural characterization by X-ray crystallography was supported by Density Functional Theory (DFT) 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 orbitals of the molecule were computed using the DFT-B3LYP method and 6-311++G (d,p) basis set. C20H19N3OS has a monoclinic system and P2(1)/c space group with parameters a = 13.9774 (13) angstrom, b = 16.3851 (16) angstrom, c = 8.2101 (8) angstrom, beta = 105.429 (7)degrees and Z = 4. C20H19N3OS forms an S (6) ring motif with an intramolecular N-H center dot center dot center dot O hydrogen bond. In the crystal, the molecule chains along the c-axis direction are linked by C-H center dot center dot center dot O hydrogen bond. 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) 2019 Elsevier B.V. All rights reserved.
dc.description.sponsorshipDeanship of Scientific Research at King Khalid University [R.G.P.2/46/40]; Ondokuz Mayis University [PYO.FEN.1906.19.001]; National Research Foundation of Korea [22A20153813519] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.2/46/40. This study was supported by Ondokuz Mayis University under project No. PYO.FEN.1906.19.001.
dc.identifier.doi10.1016/j.molstruc.2019.127654
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85077305860
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.127654
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30744
dc.identifier.volume1205
dc.identifier.wosWOS:000511287400072
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.subjectHirshfeld surface analysis
dc.subjectX-ray crystallography
dc.subjectDFT
dc.subjectNBO
dc.subjectFukui function
dc.titleSynthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N?-[(E)-thiophen-2-ylmethylidene]benzohydrazide
dc.typeArticle

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