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College of Natural Sciences(자연과학대학)Dept. of Chemistry(화학과)CH-Journal Papers(저널논문)

DFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)](+)

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dc.contributor.authorZhang, Xinhaoko
dc.contributor.authorSchlangen, Mariako
dc.contributor.authorBaik, Mu-Hyunko
dc.contributor.authorDede, Yavuzko
dc.contributor.authorSchwarz, Hko
dc.date.accessioned2016-04-12T07:38:37Z-
dc.date.available2016-04-12T07:38:37Z-
dc.date.created2015-09-11-
dc.date.created2015-09-11-
dc.date.issued2009-
dc.identifier.citationHELVETICA CHIMICA ACTA, v.92, no.1, pp.151 - 164-
dc.identifier.issn0018-019X-
dc.identifier.urihttp://hdl.handle.net/10203/203321-
dc.description.abstractAn extensive density-functional theory (DFT) study has been conducted to shed light on the mechanisms of the recently reported gas-phase ion-molecule reactions of mass-selected [Ni(H)(OH)](-) with O-2 (M. Schlangen, H. Schwarz, Helv. Chim. Acta 2008, 91, 379). Except for the liberation of OH from the encounter complex, all of the other highly atom-specific processes can be explained in a consistent manner.-
dc.languageEnglish-
dc.publisherWILEY-BLACKWELL-
dc.subjectFORBIDDEN CHEMICAL-REACTIONS-
dc.subjectDENSITY-FUNCTIONAL THEORY-
dc.subjectPD-MEDIATED ACTIVATION-
dc.subjectGAS-PHASE CHEMISTRY-
dc.subjectHYDRIDE BOND-
dc.subjectELECTRONIC STATES-
dc.subjectDIOXIDE CATION-
dc.subjectION CHEMISTRY-
dc.subjectOXIDE CATIONS-
dc.subjectC-C-
dc.titleDFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)](+)-
dc.typeArticle-
dc.identifier.wosid000263097100013-
dc.identifier.scopusid2-s2.0-59649122399-
dc.type.rimsART-
dc.citation.volume92-
dc.citation.issue1-
dc.citation.beginningpage151-
dc.citation.endingpage164-
dc.citation.publicationnameHELVETICA CHIMICA ACTA-
dc.contributor.localauthorBaik, Mu-Hyun-
dc.contributor.nonIdAuthorZhang, Xinhao-
dc.contributor.nonIdAuthorSchlangen, Maria-
dc.contributor.nonIdAuthorDede, Yavuz-
dc.contributor.nonIdAuthorSchwarz, H-
dc.type.journalArticleArticle-
dc.subject.keywordPlusFORBIDDEN CHEMICAL-REACTIONS-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusPD-MEDIATED ACTIVATION-
dc.subject.keywordPlusGAS-PHASE CHEMISTRY-
dc.subject.keywordPlusHYDRIDE BOND-
dc.subject.keywordPlusELECTRONIC STATES-
dc.subject.keywordPlusDIOXIDE CATION-
dc.subject.keywordPlusION CHEMISTRY-
dc.subject.keywordPlusOXIDE CATIONS-
dc.subject.keywordPlusC-C-
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