X-ray and DFT calculated structures of 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone

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dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.contributor.authorSahin, Z. S.
dc.contributor.authorSeptioglu, E.
dc.contributor.authorCalis, U.
dc.contributor.authorIsik, S.
dc.date.accessioned2025-03-23T19:31:39Z
dc.date.available2025-03-23T19:31:39Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractCrystal and molecular structures of two new compounds 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone, C22H19N5S, (I) and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone, C22H18ClN5S, (II) have been determined by single-crystal X-ray diffraction. Molecular geometries from X-ray experiment of I and II have been compared with those calculated using the Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set. Both compounds crystallize in the monoclinic space group P2(1)/c with Z = 4: a = 13.2880(5), 14.2648(3) , b = 9.4122(2), 9.3892(3) , c = 15.6341(6), 15.6268(4) , beta = 101.779(3)A degrees, 104.926(2)A degrees, for I and II, respectively. An extensive two-dimensional network of N-Ha <-N hydrogen bonds and pi-ring interactions are responsible for crystal stabilization in both structures.
dc.identifier.doi10.1134/S1063774514070177
dc.identifier.endpage968
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue7
dc.identifier.scopus2-s2.0-84913586697
dc.identifier.scopusqualityQ4
dc.identifier.startpage964
dc.identifier.urihttps://doi.org/10.1134/S1063774514070177
dc.identifier.urihttps://hdl.handle.net/11486/5330
dc.identifier.volume59
dc.identifier.wosWOS:000345382900007
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofCrystallography Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectCrystal-Structure
dc.subjectComplexes
dc.titleX-ray and DFT calculated structures of 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone
dc.typeArticle

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