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Manuscript title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201800627

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DC FieldValueLanguage
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.date.accessioned2018-04-19T09:57:44Z-
dc.date.available2018-04-19T09:57:44Z-
dc.date.created2018-04-19T11:57:42.714+02:00-
dc.date.issued2018-04-19T11:57:42.714+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9172-
dc.description15p-
dc.publisherUniversitat Autònoma de Barcelona-
dc.publisherThe Barcelona Institut of Science and Technology-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems DOI: 10.1002/chem.201800627 Journal: Chem. Eur. J.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-73-
dc.relation.urihttp://dx.doi.org/10.1002/chem.201800627-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectOxidation-
dc.subjectRedox chemistry-
dc.subjectHomogeneous catalysis-
dc.subjectDensity functional calculations-
dc.subjectReaction mechanisms-
dc.title15p-
dc.typedataset-
dc.date.updated2018-04-19T09:57:44Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB97Den
cml.basisset6-311++G**en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1070.23640683en
cml.energy.unitsEhen
cml.formula.genericC21H17O2Rhen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9172

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