X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone

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dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorUstabas, Resat
dc.contributor.authorCoruh, Ufuk
dc.contributor.authorEr, Mustafa
dc.contributor.authorTahtaci, Hakan
dc.date.accessioned2024-09-29T16:04:44Z
dc.date.available2024-09-29T16:04:44Z
dc.date.issued2017
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N-H center dot center dot center dot N hydrogen bonds and one C-H center dot center dot center dot pi interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO-LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets.en_US
dc.identifier.doi10.1134/S106377451707029X
dc.identifier.endpage1094en_US
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-85042530612en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1089en_US
dc.identifier.urihttps://doi.org/10.1134/S106377451707029X
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6301
dc.identifier.volume62en_US
dc.identifier.wosWOS:000426251000015en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_US
dc.relation.ispartofCrystallography Reportsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,3,4-Oxadiazole/Thiadiazoleen_US
dc.subject2-Amino-1,3,4-Thiadiazoleen_US
dc.subject1,3,4-Thiadiazolesen_US
dc.subject1,2,4-Triazoleen_US
dc.subjectDerivativesen_US
dc.subjectDesignen_US
dc.titleX-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanoneen_US
dc.typeArticleen_US

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