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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-311++G**en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1930.78635869en
cml.energy.unitsEhen
cml.formula.genericC34H27O2PPden
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[O-3][Pd](CCC1CCCCC1)(CCC1CCCCC1)[P-4](C1CCCCC1)(C1CCCCC1)C1CCCCC1en
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-07-13T13:21:33Z-
dc.date.accessioned2019-05-04T13:26:21Z-
dc.date.available2018-07-13T13:21:33Z-
dc.date.available2019-05-04T13:26:21Z-
dc.date.created2018-07-13T15:21:32.039+02:00-
dc.date.issued2018-07-13T15:21:32.039+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/9165-
dc.descriptionc7-
dc.publisherIU CINQUIMA/Química Inorgánica. Universidad de Valladolid-
dc.publisherDepartament de Química, Universitat Autònoma de Barcelona-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior DOI: 10.1021/acscatal.8b01540 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-85-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.8b01540-
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.subjectHomogeneous catalysis-
dc.subjectHomogeneous catalysis-
dc.subjectC-C coupling-
dc.subjectPalladium-
dc.title/B3LYPD3_calculations c7-
dc.typedataset-
dc.date.updated2018-07-13T13:21:33Z-
Appears in Collections:Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior

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Manuscript title: Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b01540



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/9165

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