Computational insights into Ir-catalyzed transfer hydrogenation of CO<sub>2</sub> to formate: critical roles of abnormal NHC ligands and hydrogen donors
The rotational flexibility of abnormal NHC ligands and the H-bonding interactions with glycerol synergistically promote the rate-determining β-H elimination step in Cp*Ir( iii )-catalyzed transfer hydrogenation of CO 2 to formate.
Authors
- Xiaofang Zhai (ORCID: https://orcid.org/0000-0002-9094-0332)
- Wujie Wang (ORCID: https://orcid.org/0000-0001-9431-7153)
- Gang Lü (ORCID: https://orcid.org/0000-0002-9168-8968)
- Feng Ye (ORCID: https://orcid.org/0000-0003-0005-2073)
- Yuliang Li (ORCID: https://orcid.org/0000-0001-5279-0399)
- Han Gao (ORCID: https://orcid.org/0000-0003-0396-5935)
Institutions
- Shandong University (CN)
- Second Hospital of Shandong University (CN)
Publication Details
- Journal
- Catalysis Science & Technology
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cy00744e
- Primary Topic
- Carbon dioxide utilization in catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00