Code snippets
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 | 2021-03-19T11:45:41Z | - |
| dc.date.available | 2021-05-31T11:31:00Z | - |
| dc.date.created | 2021-03-19T12:45:39.67+01:00 | - |
| dc.date.issued | 2021-03-19T12:45:39.67+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197664 | - |
| dc.description | sodiation | - |
| 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-no-Donor_TS5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-03-19T11:45:41Z | - |
| 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 | -3633.76388671 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H55F5FeN3Si6Na | 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/100/197664
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