Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
DFT calculations (PBE-D3/TZ2P) for sulfoxidation mechanisms for Ti and Hf, testing multiple substitution patterns and attack modes.
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-225
This dataset derived results are published in:
Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
Journal: Inorg. Chem.
- 71 DFT
- 71 hafnium
- 71 inner sphere
- 71 outer sphere
- 71 sulfoxidation
- 71 titanium
- 71 transition metal catalysis
- 71 PBE
- 71 TZ2P
- 71 ADF