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Referenced by:
Manuscript title: A Hierarchy of Ligands Controls Formation and Reaction of Aryl Radicals in Pd-Catalyzed Ground State Base-Promoted Coupling Reactions
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c05470
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-02T11:59:32Z | - |
| dc.date.available | 2023-09-02T11:59:32Z | - |
| dc.date.created | 2023-09-02T13:59:30.65+02:00 | - |
| dc.date.issued | 2023-09-02T13:59:30.65+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/305774 | - |
| dc.description | mXylene+Me-rad_TS4pos_tzvp | - |
| dc.publisher | University of Strathclyde | - |
| dc.relation | Original title: A Hierarchy of Ligands Controls Formation and Reaction of Aryl Radicals in Pd-Catalyzed Ground State Base-Promoted Coupling Reactions DOI: 10.1021/jacs.3c05470 Journal: J. Am. Chem. Soc. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-281 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.3c05470 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Radicals | - |
| dc.subject | Cross-coupling | - |
| dc.subject | Homogeneous catalysis | - |
| dc.title | /Me_radical_addn/mXylene+Me-rad_TS4pos mXylene+Me-rad_TS4pos_tzvp | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-02T11:59:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UMN15 | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -350.3642614 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C9H13 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Pd_radicals_dataset_final - DOI: 10.19061/iochem-bd-6-281 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/305774
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