Referenced by:
Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation
Journal: Angew. Chem. Int. Ed.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mu, Manting | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-03-19T11:41:55Z | - |
dc.date.available | 2021-05-31T11:31:05Z | - |
dc.date.created | 2021-03-19T12:41:53.6+01:00 | - |
dc.date.issued | 2021-03-19T12:41:53.6+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197611 | - |
dc.description | TSs | - |
dc.publisher | Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral St, Glasgow, G11XL (UK). | - |
dc.publisher | School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2, Ireland | - |
dc.publisher | Department für Chemie und Biochemie, Universität Bern, Freiestrasse 3, 3012 Bern (Switzerland) | - |
dc.relation | Original title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation DOI: 10.1002/ange.202104275 Journal: Angew. Chem. Int. Ed. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-91 | - |
dc.relation.uri | http://dx.doi.org/10.1002/ange.202104275 | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Reaction mechanisms | - |
dc.subject | Iron | - |
dc.subject | Amides | - |
dc.subject | Density functional calculations | - |
dc.subject | Cooperative effects | - |
dc.subject | Sodium | - |
dc.subject | Metalation | - |
dc.title | NaFe-1TMP-partial-diss_TS4 | - |
dc.type | dataset | - |
dc.date.updated | 2021-03-19T11:41:55Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | ES64L-G09RevE.01 | en |
cml.method | UwB97XD | en |
cml.basisset | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | en |
cml.multiplicity | 5 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 0 | en |
cml.energy.value | -2712.19238771 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C28H62FeN3Si4Na | en |
cml.calculationtype | Geometry optimization TS | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
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/100/197611