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.authorscopusid25643655600
dc.authorscopusid57213636835
dc.authorscopusid6602307926
dc.authorscopusid8382150200
dc.contributor.authorŞahin Z.S.
dc.contributor.authorÖzdemIr Z.
dc.contributor.authorKarakurt A.
dc.contributor.authorIşik S.
dc.date.accessioned2024-08-04T19:59:21Z
dc.date.available2024-08-04T19:59:21Z
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, 1H-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.identifier.endpage270en_US
dc.identifier.issn0254-5861
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-84857296392en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage262en_US
dc.identifier.urihttps://hdl.handle.net/11616/90549
dc.identifier.volume31en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.relation.ispartofJiegou Huaxueen_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.subjectFrontier molecular orbitalsen_US
dc.subjectMolecular electrostatic potentialen_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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