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Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2021-12-22T14:22:13Z | - |
| dc.date.available | 2022-01-05T11:31:36Z | - |
| dc.date.created | 2021-12-22T15:22:11.529+01:00 | - |
| dc.date.issued | 2021-12-22T15:22:11.529+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/35341 | - |
| dc.description | out_CmOOH_tBu, PBE-D3/TZ2P/ZORA | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity DOI: 10.1021/acs.inorgchem.2c00037 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-225 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.2c00037 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | hafnium | - |
| dc.subject | transition metal catalysis | - |
| dc.subject | DFT | - |
| dc.subject | titanium | - |
| dc.subject | inner sphere | - |
| dc.subject | sulfoxidation | - |
| dc.subject | outer sphere | - |
| dc.title | /BindingMode/Hf out_CmOOH_tBu | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-12-22T14:22:13Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2016 | en |
| cml.method | PBE | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.formula.generic | C45H63HfNO6S | en |
| cml.calculationtype | Transition state | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity - DOI: 10.19061/iochem-bd-1-225 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/35341
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