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DC FieldValueLanguage
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-1070.23762222en
cml.energy.unitsEhen
cml.formula.genericC21H17O2Rhen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1C2CCCCC23C(O)O[Rh]32456(C1C1CCCCC1)C1C2C4C5C16en
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-04-19T09:58:30Z-
dc.date.accessioned2019-05-04T12:29:16Z-
dc.date.available2018-04-19T09:58:30Z-
dc.date.available2019-05-04T12:29:16Z-
dc.date.created2018-04-19T11:58:29.194+02:00-
dc.date.issued2018-04-19T11:58:29.194+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/7582-
dc.description15-
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.title15-
dc.typedataset-
dc.date.updated2018-04-19T09:58:30Z-
Appears in Collections:Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

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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



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/7582

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