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Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.202104275

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DC FieldValueLanguage
dc.contributor.authorMu, Manting-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-03-19T11:44:02Z-
dc.date.available2021-05-31T11:31:02Z-
dc.date.created2021-03-19T12:43:59.79+01:00-
dc.date.issued2021-03-19T12:43:59.79+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/197643-
dc.descriptionsodiation-
dc.publisherDepartment of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral St, Glasgow, G11XL (UK).-
dc.publisherSchool of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2, Ireland-
dc.publisherDepartment für Chemie und Biochemie, Universität Bern, Freiestrasse 3, 3012 Bern (Switzerland)-
dc.relationOriginal title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation DOI: 10.1002/ange.202104275 Journal: Angew. Chem. Int. Ed.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-91-
dc.relation.urihttp://dx.doi.org/10.1002/ange.202104275*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectReaction mechanisms-
dc.subjectIron-
dc.subjectAmides-
dc.subjectDensity functional calculations-
dc.subjectCooperative effects-
dc.subjectSodium-
dc.subjectMetalation-
dc.titleNaFe-Dioxane_TS10-
dc.typedataset-
dc.date.updated2021-03-19T11:44:02Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUwB97XDen
cml.basissetLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GENen
cml.multiplicity5en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-3941.34631050en
cml.energy.unitsEhen
cml.formula.genericC28H63F5FeN3O2Si6Naen
cml.calculationtypeGeometry optimization TSen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Na_mediated_ferration - DOI: 10.19061/iochem-bd-6-91



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/197643

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