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dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorDinçer, Muharrem
dc.contributor.authorÇukurovalı, Alaaddin
dc.date.accessioned2022-11-14T13:13:46Z
dc.date.available2022-11-14T13:13:46Z
dc.date.issued2020en_US
dc.identifier.citationKarakurt, T., Dinçer, M., & Cukurovali, A. (2020). Syntheses, spectral characterization, single crystal X-ray diffraction and computational in gas and solid phases studies on chloro-acetic acid N′-(2-hydroxy-naphthalen-1-ylmethylene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide. SN Applied Sciences, 2(4), 1-16.en_US
dc.identifier.issn2523-3963
dc.identifier.issn2523-3971
dc.identifier.urihttps://doi.org/10.1007/s42452-020-2374-3
dc.identifier.urihttps://hdl.handle.net/20.500.12513/4728
dc.description.abstractIn this study, the molecular structure of single crystal containing Schiff bases has been characterized by X-ray diffraction, NMR, IR and UV-Vis spectral techniques and compared with similar molecules in the literature. For the purpose of supporting X-ray results, geometric parameters and spectroscopic studies of the title compound were theoretically performed by Hartree-Fock and density functional theory methods. In addition, the title compound's molecular energies, Mulliken-ESP-NPA-Hirshfeld charges, molecular electrostatic potential surface, Frontier orbitals and thermodynamic properties to elucidate intermolecular interactions were calculated. All the calculations in gas and solid phases were carried out using Gaussian 09 and Quantum Espresso programs. It was found that the studies of X-ray are more compatible with the calculations made in the solid phase.en_US
dc.language.isoengen_US
dc.publisherSprınger Int Publ Agen_US
dc.relation.isversionof10.1007/s42452-020-2374-3en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSchiff basesen_US
dc.subjectX-rayen_US
dc.subjectQuantum Espressoen_US
dc.subjectDFTen_US
dc.subjectThermodynamic propertiesen_US
dc.titleSyntheses, spectral characterization, single crystal X-ray diffraction and computational in gas and solid phases studies on chloro- acetic acid N ' -(2-hydroxy-naphthalen- 1-ylmethylene)- N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazideen_US
dc.typearticleen_US
dc.relation.journalSn Applied Scıencesen_US
dc.contributor.departmentMühendislik-Mimarlık Fakültesien_US
dc.contributor.authorIDTuncay Karakurt / 0000-0001-6944-9883en_US
dc.identifier.volume2en_US
dc.identifier.issue4en_US
dc.identifier.startpage1en_US
dc.identifier.endpage16en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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