Combined spectroscopic, XRD crystal structure and DFT studies on 2-(ethylthio)pyrimidine-4,6-diamine

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dc.authoridSeferoglu, Nurgul/0000-0001-9368-3354
dc.contributor.authorAktan, Ebru
dc.contributor.authorBabur, Banu
dc.contributor.authorSeferoglu, Nurgul
dc.contributor.authorCatikkas, Berna
dc.contributor.authorKaynak, F. Betul
dc.contributor.authorSeferoglu, Zeynel
dc.date.accessioned2024-09-18T20:15:11Z
dc.date.available2024-09-18T20:15:11Z
dc.date.issued2017
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractIn this study, the compound 2-(ethylthio)pyrimidine-4,6-diamine (ETPD) was re-synthesized and its single crystals were obtained by slow evaporation of ethanol solution. The characterization of the molecule was done experimentally and theoretically. The single-crystal X-ray diffraction analysis shows that ETPD crystallizes in the orthorhombic space group P2(1)2(1)2(1). The ground state geometry, vibrational spectra, NMR spectra, frontier molecular orbitals and also the map of molecular electrostatic potential (MEP) of ETPD obtained using DFT calculations were evaluated in detail. In addition, the global reactivity descriptors were obtained within the frontier molecular orbitals calculations. The comparison of the DFT results obtained by different methods and basis sets with X-ray diffraction analysis display the DFT can well reproduce the structure of the compound. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipMustafa Kemal University [15109]en_US
dc.description.sponsorshipThe authors thank the Mustafa Kemal University Project No: 15109. The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).en_US
dc.identifier.doi10.1016/j.molstruc.2017.05.058
dc.identifier.endpage159en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85019545129en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage152en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.05.058
dc.identifier.urihttps://hdl.handle.net/20.500.12483/9498
dc.identifier.volume1145en_US
dc.identifier.wosWOS:000404491700017en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDiaminopyrimidineen_US
dc.subjectX-rayen_US
dc.subjectVibrational analysisen_US
dc.subjectDEPen_US
dc.subjectMEPen_US
dc.titleCombined spectroscopic, XRD crystal structure and DFT studies on 2-(ethylthio)pyrimidine-4,6-diamineen_US
dc.typeArticleen_US

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