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Manuscript title: How Alkali Metal Alkoxides Initiate Organic Radical Reactions

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.5c22122

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dc.contributor.authorMurphy, John
dc.contributor.authorTuttle, Tell
dc.contributor.authorRobertson, Craig
dc.contributor.authorNelson, David
dc.contributor.authorClark, Kenneth
dc.contributor.authorTyerman, Seb
dc.contributor.authorStewart, Alexander
dc.contributor.authorEvans, Laura
dc.contributor.authorKennedy, Alan
dc.contributor.authorKolodziejczak, Krystian
dc.date.accessioned2026-02-18T06:30:08Z-
dc.date.available2026-02-18T06:29:44.766537Z
dc.date.available2026-02-18T06:30:08Z-
dc.date.created2026-02-18T06:29:44.766537Z
dc.date.issued2026-02-18T06:29:44.766537Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/486175-
dc.description.abstractanthracene_opt
dc.description.sponsorshipEPSRC
dc.description.sponsorshipAstraZeneca
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipGSK
dc.publisherBarcelona Supercomputing Center
dc.relationOriginal title: How Alkali Metal Alkoxides Initiate Organic Radical Reactions DOI: 10.1021/jacs.5c22122 Journal: J. Am. Chem. Soc.
dc.relation.ispartofJ. Am. Chem. Soc.
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-628-
dc.relation.urihttp://dx.doi.org/10.1021/jacs.5c22122
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/KOtBu_CH_abs_pathway/9-ant anthracene_opt
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.01
cml.methodRM062X
cml.basisset6-311++G(D,P)
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge0
cml.energy.value-539.429035022
cml.energy.unitsEh
cml.formula.genericC14H10
cml.calculationtypeGeometry optimization Minimum
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:KOtBu_radicals - DOI: 10.19061/iochem-bd-6-628

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