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Manuscript title: DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(ii)-carbenoid intermediate versus π-allyl-Pd(ii) intermediate
Journal: Catal. Sci. Technol.
DOI: 10.1039/d2cy01506d
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Xu, Jihong | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-18T13:08:02Z | - |
| dc.date.available | 2022-10-18T13:08:02Z | - |
| dc.date.created | 2022-10-18T15:07:59.35+02:00 | - |
| dc.date.issued | 2022-10-18T15:07:59.35+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/248676 | - |
| dc.description | TS1 | - |
| dc.publisher | School of Chemistry and Chemical Engineering, Shandong University | - |
| dc.relation | Original title: DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(ii)-carbenoid intermediate versus π-allyl-Pd(ii) intermediate DOI: 10.1039/d2cy01506d Journal: Catal. Sci. Technol. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-183 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/d2cy01506d | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /M06_calculations TS1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-18T13:08:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RM06 | en |
| cml.basisset | GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -3026.69158134 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C49H43BO4P2Pd | 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: | DFT_calculations - DOI: 10.19061/iochem-bd-6-183 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/248676
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