Experimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorYazici, Serap
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorGumrukcuoglu, Ismail
dc.contributor.authorSenel, Ismet
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:40:50Z
dc.date.available2025-03-23T19:40:50Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
dc.description.abstractA suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazerwl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by C-H center dot center dot center dot O hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150K crystallizes in the monoclinic space group C 2/c with a= 12.8640(8) angstrom, b = 7.3264(3) angstrom, c = 26.9330(17) angstrom, alpha = 90 degrees, beta = 93.052(5)degrees, gamma = 90 degrees, Z = 7. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d, p) basis set. To acquire lowest- energy molecular conformation of the title molecule, the selected torsion angle is varied every 10 and molecular energy profile is calculated from -180 degrees to +180 degrees. Furthermore, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and thermodynamic properties for the title molecule are also described from the computational process. (c) 2010 Elsevier B.V. All rights reserved.
dc.description.sponsorshipUniversity Research Fund [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE lPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1016/j.molstruc.2010.11.009
dc.identifier.endpage298
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue2-3
dc.identifier.scopus2-s2.0-78650677921
dc.identifier.scopusqualityQ1
dc.identifier.startpage292
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2010.11.009
dc.identifier.urihttps://hdl.handle.net/11486/6429
dc.identifier.volume985
dc.identifier.wosWOS:000286953100020
dc.identifier.wosqualityQ2
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/openAccess
dc.snmzKA_WOS_20250323
dc.subjectDiazenyl
dc.subjectX-ray analysis
dc.subjectNonlinear optical properties
dc.subjectFrontier molecular orbitals
dc.subjectDensity functional theory (DFT)
dc.subjectMolecular Electrostatic potential (MEP)
dc.titleExperimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol
dc.typeArticle

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