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dc.contributor.authorLi, Jiaye
dc.contributor.authorWu, Jinping
dc.contributor.authorZhou, Chenggang
dc.contributor.authorHan, Bo
dc.contributor.authorLei, Xinjian
dc.contributor.authorGordon, Roy Gerald
dc.contributor.authorCheng, Hansong
dc.date.accessioned2017-08-08T15:29:20Z
dc.date.issued2009
dc.identifier.citationLi, Jiaye, Jinping Wu, Chenggang Zhou, Bo Han, Xinjian Lei, Roy Gordon, and Hansong Cheng. 2009. “On the Relative Stability of Cobalt- and Nickel-Based Amidinate Complexes Against ?-Migration.” International Journal of Quantum Chemistry 109 (4) (March 15): 756–763. doi:10.1002/qua.21880.en_US
dc.identifier.issn0020-7608en_US
dc.identifier.issn1097-461Xen_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:33724760
dc.description.abstractWe present a first-principles study on the relative stability of cobalt- and nickel-based amidinate complexes against β-migration using density functional theory. Factors that influence the reactivity of these compounds were carefully addressed and the calculated molecular structures are in excellent agreement with the available crystal structural data. Reaction energies as well as activation barriers of β-migration were evaluated. The predicted relative stability of the selected compounds is consistent with experimental observations.en_US
dc.description.sponsorshipChemistry and Chemical Biologyen_US
dc.language.isoen_USen_US
dc.publisherWiley-Blackwellen_US
dc.relation.isversionofdoi:10.1002/qua.21880en_US
dash.licenseMETA_ONLY
dc.subjectβ-migrationen_US
dc.subjectamidinate complexesen_US
dc.subjectALDen_US
dc.titleOn the relative stability of cobalt- and nickel-based amidinate complexes against ?-migrationen_US
dc.typeJournal Articleen_US
dc.description.versionVersion of Recorden_US
dc.relation.journalInternational Journal of Quantum Chemistryen_US
dash.depositing.authorGordon, Roy Gerald
dash.embargo.until10000-01-01
dc.identifier.doi10.1002/qua.21880*
workflow.legacycommentsFAR 2010 Gordon emailed 2016-04-29 MM Gordon emailed 2017-02-22 MM meta.darken_US
dash.contributor.affiliatedGordon, Roy


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