Structural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)

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dc.authorid0000-0001-6373-5221en_US
dc.authorid0000-0001-8089-4646en_US
dc.authorid0000-0003-0660-4721en_US
dc.contributor.authorGümüş, Mustafa Kemal
dc.contributor.authorKansız, Sevgi
dc.contributor.authorAydemir, Ercan
dc.contributor.authorGorobets, Nikolay Yu
dc.contributor.authorDege, Necmi
dc.date.accessioned2020-02-07T09:18:27Z
dc.date.available2020-02-07T09:18:27Z
dc.date.issued2018
dc.departmentAÇÜ, Eğitim Fakültesien_US
dc.description.abstracthe molecular structure of7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]tri-azolo[1,5-c][1,3,5]benzoxadiazocine that formulated as (C18H17N5O2) was determined by single-crystal X-ray diffraction and FT-IR spectroscopy. The crystal structure is triclinic, space group P-1 with parametersa¼10.0175(7) Å, b¼9.9702(6) Å, c¼17.5941(10) Å,a¼96.546(5) ,b¼106.069(5) ,g¼97.178(5) ,V¼1654.87(19) Å3,Z¼4. Theoretical calculations have been carried out by using Hartree-Fock (HF) andDensity Functional Theory (DFT) methods. The vibrational frequencies were calculated by using HF/6-31G(d,p) and DFT/B3LYP/6-31G(d,p) basis sets in ground state. The calculated structural parameters(bond lengths, bond angles, torsion angles) and vibrational assignments were compared with theirexperimental data. Molecular Electrostatic Potential (MEP) map of the compound was obtained by usingthe optimized structures. Furthermore, the frontier molecular orbitals have been created for the com-pound. Crystal Explorer program was used to determine remarkable interactions in the crystal.
dc.description.sponsorshipUniversity Research Fund :F.279en_US
dc.identifier.citationGümüş, M. K., Kansız, S., Aydemir, E., Gorobets, N. Y., & Dege, N. (2018). Structural features of 7-methoxy-5-methyl-2-(pyridin-3-yl)-11, 12-dihydro-5, 11-methano [1, 2, 4] triazolo [1, 5-c][1, 3, 5] benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld). Journal of Molecular Structure, 1168, 280-290.DOİ: 10.1016/j.molstruc.2018.05.032.en_US
dc.identifier.doi10.1016/j.molstruc.2018.05.032
dc.identifier.endpage290en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage280en_US
dc.identifier.urihttps://hdl.handle.net/11494/1956
dc.identifier.volume1168en_US
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGümüş, Mustafa Kemal
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBiginelli condensationen_US
dc.subjectBenzoxadiazocineen_US
dc.subjectHartree-Fock (HF)en_US
dc.subjectDensity functional theory (DFT)en_US
dc.subjectHOMO-LUMOen_US
dc.subjectHirshfeld surfaceen_US
dc.titleStructural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)en_US
dc.typeArticle

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