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  3. Pd_NHC_C-H_Activation

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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-31G(D) LANL2DZ GENECPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-1352.51293984en
cml.energy.unitsEhen
cml.formula.genericC19H27N2O5Pden
cml.calculationtypeGeometry optimization TSen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
dc.contributor.authorSharma, Akhilesh Kumar-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2023-12-06T12:11:24Z-
dc.date.accessioned2023-12-06T12:20:02Z-
dc.date.available2023-12-06T12:11:24Z-
dc.date.available2023-12-06T12:20:02Z-
dc.date.created2023-12-06T13:11:22.671+01:00-
dc.date.issued2023-12-06T13:11:22.671+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/353572-
dc.descriptionTS2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Ion Mobility Mass Spectrometry Uncovers Regioselectivity in the Carboxylate-Assisted C-H activation of Palladium N-Heterocyclic Carbene Complexes DOI: 10.1039/D3DT02793G*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-297-
dc.relation.urihttp://dx.doi.org/10.1039/D3DT02793G-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPalladium-
dc.subjectDensity functional calculations-
dc.subjectCarbene ligands-
dc.subjectC-H activation-
dc.title/opt TS2-
dc.typedataset-
dc.date.updated2023-12-06T12:11:24Z-
Appears in Collections:Pd_NHC_C-H_Activation

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Manuscript title: Ion Mobility Mass Spectrometry Uncovers Regioselectivity in the Carboxylate-Assisted C-H activation of Palladium N-Heterocyclic Carbene Complexes

DOI: 10.1039/D3DT02793G

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Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/353572

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