An X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Oxime

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dc.authoridOzdemir, Zenyep/0000-0003-4559-2305
dc.authoridKarakurt, Arzu/0000-0003-2209-0871
dc.authoridsahin, sibel/0000-0003-2745-7871
dc.authorwosidOzdemir, Zenyep/AAJ-6384-2020
dc.authorwosidKarakurt, Arzu/ABH-9340-2020
dc.authorwosidsahin, sibel/KGL-0953-2024
dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorOzdemir, Zeynep
dc.contributor.authorKarakurt, Arzu
dc.contributor.authorIsik, Samil
dc.date.accessioned2024-08-04T20:56:27Z
dc.date.available2024-08-04T20:56:27Z
dc.date.issued2012
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, H-1-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.en_US
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F279]en_US
dc.description.sponsorshipThe authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund)en_US
dc.identifier.endpage270en_US
dc.identifier.issn0254-5861
dc.identifier.issue2en_US
dc.identifier.startpage262en_US
dc.identifier.urihttps://hdl.handle.net/11616/102334
dc.identifier.volume31en_US
dc.identifier.wosWOS:000301205600018en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofChinese Journal of Structural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectcrystal structureen_US
dc.subjectDFTen_US
dc.subjectmolecular electrostatic potentialen_US
dc.subjectfrontier molecular orbitalsen_US
dc.titleAn X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Oximeen_US
dc.typeArticleen_US

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