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Manuscript title: Assessing the Role of Benzylic C─H Bonds in Suppressing Radical Chemistry Initiated by Benzynes

Journal: Helv. Chim. Acta

DOI: 10.1002/hlca.70089

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DC FieldValueLanguage
dc.contributor.authorMurphy, John
dc.contributor.authorRobertson, Craig
dc.contributor.authorTyerman, Seb
dc.contributor.authorNelson, David
dc.date.accessioned2026-07-27T05:21:30Z-
dc.date.available2026-07-27T05:21:07.755281Z
dc.date.available2026-07-27T05:21:30Z-
dc.date.created2026-07-27T05:21:07.755281Z
dc.date.issued2026-07-27T05:21:07.755281Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/501240-
dc.description.abstractm_xylyl_radical_PhH_attack_sp
dc.description.sponsorshipEPSRC
dc.description.sponsorshipGSK
dc.description.sponsorshipBarcelona Supercomputing Center
dc.publisherBarcelona Supercomputing Center
dc.relationOriginal title: Assessing the Role of Benzylic C─H Bonds in Suppressing Radical Chemistry Initiated by Benzynes DOI: 10.1002/hlca.70089 Journal: Helv. Chim. Acta
dc.relation.ispartofHelv. Chim. Acta
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-688-
dc.relation.urihttp://dx.doi.org/10.1002/hlca.70089
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectStructure-activity relationships
dc.subjectReaction mechanisms
dc.subjectRadicals
dc.title/2_6_dimethyl_radical/benzene attack m_xylyl_radical_PhH_attack_sp
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.01
cml.methodnosymm
cml.methodm062x
cml.basissetGENECP
cml.multiplicity2
cml.shelltypeopen
cml.charge0
cml.energy.value-542.4287595
cml.energy.unitsEh
cml.formula.genericC14H15
cml.calculationtypeSingle point Structure
cml.hassolventtrue
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Benzyl_Suppression_BHAS - DOI: 10.19061/iochem-bd-6-688

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