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Manuscript title: Unlocking Metal-Ligand Cooperative Catalytic Photochemical Benzene Carbonylation: A Mechanistic Approach
Journal: Chem. Sci.
DOI: 10.1039/D4SC05683C
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | von Wolff, Niklas | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-21T15:02:03Z | - |
| dc.date.available | 2024-10-03T13:47:48Z | - |
| dc.date.created | 2024-04-21T17:02:00.933+02:00 | - |
| dc.date.issued | 2024-04-21T17:02:00.933+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320176 | - |
| dc.description | TS1-5 | - |
| dc.publisher | CNRS | - |
| dc.relation | Original title: Unlocking Metal-Ligand Cooperative Catalytic Photochemical Benzene Carbonylation: A Mechanistic Approach DOI: 10.1039/D4SC05683C Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-355 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4SC05683C | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS1-5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-21T15:02:03Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevC.01 | en |
| cml.method | RM06L | en |
| cml.basisset | DEF2SVP DEF2SVP/W06 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1980.94326867 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H48NP2Rh | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Rhodium_benzene_carbonylation - DOI: 10.19061/iochem-bd-6-355 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320176
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