Mapping the catalytic landscape of triphenylborane (BPh<sub>3</sub>)-catalyzed CO<sub>2</sub>-epoxide coupling to carbonates: an <i>in silico</i> approach to solve substrate-dependent selectivity
The catalytic space of BPh 3 -catalyzed coupling reactions of CO 2 with epoxides is explored using DFT, with key mechanistic insights from distortion–interaction and NCI analysis unveiling the origins of substrate-dependent selectivity.
Authors
- Puneet Gupta (ORCID: https://orcid.org/0000-0002-3004-2936)
- Nikunj Kumar (ORCID: https://orcid.org/0000-0001-8860-7824)
Institutions
- Indian Institute of Technology Roorkee (IN)
Publication Details
- Journal
- Catalysis Science & Technology
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cy00281h
- Primary Topic
- Carbon dioxide utilization in catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Council of Scientific and Industrial Research, India
- Science and Engineering Research Board