A theoretical study about factors affecting conformational stabiltiy order of glyoxime

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dc.contributor.authorDereli, O.
dc.contributor.authorCavusoglu, H.
dc.contributor.authorTurkkan, E.
dc.contributor.authorOzmen, A.
dc.contributor.authorIlik, A.
dc.date.accessioned2020-03-26T18:13:42Z
dc.date.available2020-03-26T18:13:42Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractIn this study, stable conformers and the effects determining conformational stability of the glyoxime (GO) molecule are inspected. Semiemprical PM3 method is used for conformer distribution. Geometry optimizations are performed by MP2/6-311++G(d,p) level of theory. We obtained twenty stable conformers for the title compound; however conformer 1 is (approximately 17 kcal/mol) more stable than conformer 20. Calculated geometry parameters for the most stable conformer are consistent with experimental results. Long range electrostatic, conjugation, and hydrogen bonding effects are found responsible for stability order of GO. Four conformers which can be determined experimentally are isolated theoretically. Thermodynamic and geometrical parameters of these isomers are given first time in this study. Calculated relative energies of these conformers are very close to each other. For this reason, isolation of these conformers is very difficult for experimentalists. The chemical reactivities of GO conformers were investigated by HOMO-LUMO energy gaps.en_US
dc.description.sponsorshipBAP Selcuk University in TurkeySelcuk Universityen_US
dc.description.sponsorshipThis work is a part of H. Cavusoglu's master thesis and financially supported by the BAP Selcuk University in Turkey.en_US
dc.identifier.endpage496en_US
dc.identifier.issn1308-772Xen_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage485en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26082
dc.identifier.volume28en_US
dc.identifier.wosWOS:000291125500050en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSILA SCIENCEen_US
dc.relation.ispartofENERGY EDUCATION SCIENCE AND TECHNOLOGY PART A-ENERGY SCIENCE AND RESEARCHen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectGlyoximeen_US
dc.subjectStability orderen_US
dc.subjectConformational analysisen_US
dc.subjectIsomer isolationen_US
dc.subjectEnergyen_US
dc.titleA theoretical study about factors affecting conformational stabiltiy order of glyoximeen_US
dc.typeArticleen_US

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