| Autor: |
Maicon Delarmelina, José Walkimar de M. Carneiro, C. Richard A. Catlow, Michael Bühl |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Catalysis Communications, Vol 162, Iss , Pp 106385- (2022) |
| Druh dokumentu: |
article |
| ISSN: |
1873-3905 |
| DOI: |
10.1016/j.catcom.2021.106385 |
| Popis: |
New naphtho[2,1,8,7-klmn]xanthene and benzo[kl]xanthene-based intramolecular phosphane–borane frustrated Lewis pairs (FLPs) were investigated in catalyzed H2 activation and CO2 hydrogenation processes. According to DFT predictions at the B3LYP-D3 level, the presence of rigid scaffolds and increased P···B distances in the investigated FLPs lead to a remarkable drop in the energy barrier for CO2 hydrogenation (by up to 19.2 kcal mol−1, compared to the parent dimethylxanthene-based FLP). Furthermore, the energy differences between the transition states for H2 activation and CO2 hydrogenation are significantly reduced, making both processes feasible under relatively mild experimental conditions. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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