An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime
dc.authorscopusid | 25643655600 | |
dc.authorscopusid | 57213636835 | |
dc.authorscopusid | 6602307926 | |
dc.authorscopusid | 8382150200 | |
dc.contributor.author | Şahin Z.S. | |
dc.contributor.author | ÖzdemIr Z. | |
dc.contributor.author | Karakurt A. | |
dc.contributor.author | Işik S. | |
dc.date.accessioned | 2024-08-04T19:59:21Z | |
dc.date.available | 2024-08-04T19:59:21Z | |
dc.date.issued | 2012 | |
dc.department | İnönü Üniversitesi | en_US |
dc.description.abstract | The 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.endpage | 270 | en_US |
dc.identifier.issn | 0254-5861 | |
dc.identifier.issue | 2 | en_US |
dc.identifier.scopus | 2-s2.0-84857296392 | en_US |
dc.identifier.scopusquality | Q3 | en_US |
dc.identifier.startpage | 262 | en_US |
dc.identifier.uri | https://hdl.handle.net/11616/90549 | |
dc.identifier.volume | 31 | en_US |
dc.indekslendigikaynak | Scopus | en_US |
dc.language.iso | en | en_US |
dc.relation.ispartof | Jiegou Huaxue | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Crystal structure | en_US |
dc.subject | DFT | en_US |
dc.subject | Frontier molecular orbitals | en_US |
dc.subject | Molecular electrostatic potential | en_US |
dc.title | An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime | en_US |
dc.type | Article | en_US |