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Manuscript title: Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydrodefluorination Reactions
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Skjelstad, Bastian Bjerkem | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-07T22:44:35Z | - |
| dc.date.available | 2024-11-14T12:26:15Z | - |
| dc.date.created | 2024-08-08T00:44:33.477414+02:00 | - |
| dc.date.issued | 2024-08-08T00:44:33.477414+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/327806 | - |
| dc.description | Transition state optimization for hydrogen atom transfer between B1-BH3 and Benzonitrile-CF2 radical | - |
| dc.publisher | University of Oxford | - |
| dc.publisher | Hokkaido University | - |
| dc.relation | Original title: Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydrodefluorination Reactions DOI: 10.1021/acscatal.4c05092 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-394 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.4c05092 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /hat_mechanism/trifluoromethylbenzonitrile B1-BH3_Benzonitrile-CF2_HAT_TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-07T22:44:35Z | - |
| cml.program.name | GRRM | en |
| cml.program.version | 23 | en |
| cml.method | UwB97XD | en |
| cml.basisset | Def2SVP scrf=(cpcm,solvent=acetonitrile) | en |
| cml.charge | 0 | en |
| cml.energy.value | -892.210325812988 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H15BF2N3 | en |
| cml.calculationtype | SADDLE | en |
| cml.hasvibrationalfrequencies | true | en |
| Appears in Collections: | hydrodefluorination - DOI: 10.19061/iochem-bd-6-394 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/327806
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