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Manuscript title: Ion Mobility Mass Spectrometry Uncovers Regioselectivity in the Carboxylate-Assisted C-H activation of Palladium N-Heterocyclic Carbene Complexes
DOI: 10.1039/D3DT02793G
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sharma, Akhilesh Kumar | - |
| dc.date.accessioned | 2023-12-06T12:00:07Z | - |
| dc.date.available | 2023-12-06T12:00:07Z | - |
| dc.date.created | 2023-12-06T13:00:05.315+01:00 | - |
| dc.date.issued | 2023-12-06T13:00:05.315+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/65852 | - |
| dc.description | conf-isomerIII | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Ion Mobility Mass Spectrometry Uncovers Regioselectivity in the Carboxylate-Assisted C-H activation of Palladium N-Heterocyclic Carbene Complexes DOI: 10.1039/D3DT02793G | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-297 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3DT02793G | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Palladium | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Carbene ligands | - |
| dc.subject | C-H activation | - |
| dc.title | /Isomer_III_Conformers/Opt Isomer_III_c2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-06T12:00:06Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D) LANL2DZ GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1123.41820308 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C17H23N2O3Pd | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Pd_NHC_C-H_Activation - DOI: 10.19061/iochem-bd-1-297 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/65852
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