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Manuscript title: Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besalú-Sala, Pau | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2022-07-05T16:20:25Z | - |
| dc.date.available | 2022-07-05T16:20:25Z | - |
| dc.date.created | 2022-07-05T18:20:23.95+02:00 | - |
| dc.date.issued | 2022-07-05T18:20:23.95+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/3670 | - |
| dc.description | 2a TS HAT | - |
| dc.publisher | University of Girona | - |
| dc.relation | Original title: Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity DOI: 10.1002/anie.202211361 Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-41 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/anie.202211361 | * |
| dc.rights | CC BY 4.0 (c) UdG, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Isomerization | - |
| dc.subject | C-H activation | - |
| dc.title | 2a_TS_HAT | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-05T16:20:25Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UM06L | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -2470.66961972 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C22H35FeN5O | 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: | Ferryl_shift - DOI: 10.19061/iochem-bd-4-41 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/3670
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