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Manuscript title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c02485

Full metadata record
DC FieldValueLanguage
dc.contributor.authorSolé-Daura, Albert-
dc.coverage.spatialES Tarragona Tarragona-
dc.date.accessioned2020-12-28T15:52:11Z-
dc.date.available2021-08-18T18:51:37Z-
dc.date.created2020-12-28T16:52:10.148+01:00-
dc.date.issued2020-12-28T16:52:10.148+01:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/804-
dc.descriptionTS for the H-transfer relating the Zr-hydroperoxo (B) and the Zr-peroxo protonated at a Zr-O-W site (C) assisted by a water molecule-
dc.publisherUniversitat Rovira i Virgili-
dc.relationOriginal title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates DOI: 10.1021/acscatal.1c02485 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-50-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.1c02485*
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectZirconium-
dc.subjectEpoxidation-
dc.subjectPolyoxometalates-
dc.titleTS_H-transfer_(TS-Hw)-
dc.typedataset-
dc.date.updated2020-12-28T15:52:11Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodRB3LYPen
cml.basissetLANL2DZ 6-31G(D,P) GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-3en
cml.energy.value-1968.89267991en
cml.energy.unitsEhen
cml.formula.genericH3O21W5Zren
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:ZrPOM-epox - DOI: 10.19061/iochem-bd-2-50



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/804

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