Mechanistic and machine learning insights into borrowing hydrogen reactions catalyzed by transition metal complexes with N-heterocyclic ligands
DFT and machine learning uncover the N2-assisted outer-sphere pathway as the most favorable in pyrazole-based BH catalysis, with the HOMO level, dipole moment, and steric effects identified as key performance-determining factors.
Authors
- Cheng Hou (ORCID: https://orcid.org/0000-0003-2967-0326)
- Hui-Qi Mo
Institutions
- Guangxi Normal University (CN)
Publication Details
- Journal
- Organic Chemistry Frontiers
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5qo01139f
- Citations
- 1
- Primary Topic
- Asymmetric Hydrogenation and Catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.54