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Manuscript title: On the reactions of (hetero)aryl and vinyl triflates with [Ni(COD)(dppf)]

Journal: Catal. Sci. Technol.

DOI: 10.1039/d6cy00261g

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dc.contributor.authorRonson, Thomas
dc.contributor.authorRice, Scott
dc.contributor.authorNelson, David
dc.contributor.authorGreaves, Megan
dc.contributor.authorMcVeigh, Nicholas
dc.contributor.authorMunday, Rachel
dc.contributor.authorSproules, Stephen
dc.date.accessioned2026-05-12T09:59:26Z-
dc.date.available2026-05-12T09:59:13.867643Z
dc.date.available2026-05-12T09:59:26Z-
dc.date.created2026-05-12T09:59:13.867643Z
dc.date.issued2026-05-12T09:59:13.867643Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/494318-
dc.description.abstractNidppf_e2_2PyOTf_B4_opt
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipUK Research & Innovation - Engineering & Physical Sciences Research Council
dc.description.sponsorshipAstraZeneca
dc.publisherBarcelona Supercomputing Center
dc.relationOriginal title: On the reactions of (hetero)aryl and vinyl triflates with [Ni(COD)(dppf)] DOI: 10.1039/d6cy00261g Journal: Catal. Sci. Technol.
dc.relation.ispartofCatal. Sci. Technol.
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-653-
dc.relation.urihttp://dx.doi.org/10.1039/d6cy00261g
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectStructure-activity relationships
dc.subjectHomogeneous catalysis
dc.subjectReaction mechanisms
dc.subjectNickel
dc.title/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B4_opt
dc.typedataset
cml.program.nameOrca
cml.program.version6.0.1
cml.program.otherRELEASE
cml.methodDFT
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-5975.94384382124736
cml.energy.unitsEh
cml.formula.genericC40H32F3FeNNiO3P2S
cml.calculationtypeGeometry optimization Minimum
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Triflate_OA - DOI: 10.19061/iochem-bd-6-653

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