Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations

Basit Öğe Kaydı
dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorUstabas, Resat
dc.contributor.authorEr, Mustafa
dc.contributor.authorTahtaci, Hakan
dc.contributor.authorCoruh, Ufuk
dc.date.accessioned2024-09-29T16:04:44Z
dc.date.available2024-09-29T16:04:44Z
dc.date.issued2017
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P (1) over bar; Z = 2; the unit cell parameters a = 8.4747(7)angstrom, b = 8.9382(8)angstrom , c = 11.9913(10)angstrom . The title compound has two C-H center dot center dot center dot O type intramolecular hydrogen bonds, one C-H center dot center dot center dot O and one C-H center dot center dot center dot N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.en_US
dc.identifier.doi10.1134/S1063774517070306
dc.identifier.endpage1098en_US
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-85042534091en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1095en_US
dc.identifier.urihttps://doi.org/10.1134/S1063774517070306
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6302
dc.identifier.volume62en_US
dc.identifier.wosWOS:000426251000016en_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.subjectAntimicrobial Activityen_US
dc.subjectDerivativesen_US
dc.subjectThiazolesen_US
dc.subjectPotenten_US
dc.titleStructure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculationsen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu