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Manuscript title: The Subtle Mechanism of Nickel-Photocatalyzed C(sp3)−H Cross-Coupling
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sharma, Akhilesh Kumar | - |
| dc.date.accessioned | 2024-07-15T14:38:27Z | - |
| dc.date.available | 2024-07-15T14:38:27Z | - |
| dc.date.created | 2024-07-15T16:38:26.002421+02:00 | - |
| dc.date.issued | 2024-07-15T16:38:26.002421+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/79481 | - |
| dc.description | Phenyl radical | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: The Subtle Mechanism of Nickel-Photocatalyzed C(sp3)−H Cross-Coupling DOI: 10.1021/acs.inorgchem.4c01763 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-332 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.4c01763 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Photocatalysis | - |
| dc.subject | Transition metals | - |
| dc.subject | Cross-coupling | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | C-H activation | - |
| dc.title | /Geom_Opt Ph• | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-15T14:38:27Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G* GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -231.581066912 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H5 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Mechanism of Nickel-Photocatalyzed C(sp3)−H Cross-Coupling - DOI: 10.19061/iochem-bd-1-332 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/79481
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