Journal
CATALYSIS COMMUNICATIONS
Volume 162, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.catcom.2021.106385
Keywords
Frustrated Lewis pair; Xanthene; CO2 hydrogenation; Formic acid; DFT
Categories
Funding
- EPSRC [EP/R026939/1, EP/R026815/1, EP/R026645/1, EP/R027129/1, EP/M013219/1]
- FAPERJ [E-26/203.001/2017, E-26/010.101118/2018, E-26010.001424/2019]
- CNPq [309080/2015-0, 434955/2018-3]
- School of Chemistry in St Andrews
- EaStCHEM
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New naphtho[2,1,8,7-klmn]xanthene and benzo[kl]xanthene-based intramolecular phosphane-borane frustrated Lewis pairs (FLPs) were studied for catalyzed H-2 activation and CO2 hydrogenation processes. According to DFT predictions, the presence of rigid scaffolds and increased P···B distances in the investigated FLPs significantly reduced the energy barrier for CO2 hydrogenation and minimized the energy differences between the transition states for H-2 activation and CO2 hydrogenation, making both processes feasible under relatively mild experimental conditions.
New naphtho[2,1,8,7-klmn]xanthene and benzo[kl]xanthene-based intramolecular phosphane-borane frustrated Lewis pairs (FLPs) were investigated in catalyzed H-2 activation and CO2 hydrogenation processes. According to DFT predictions at the B3LYP-D3 level, the presence of rigid scaffolds and increased P center dot center dot center dot 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 H-2 activation and CO2 hydrogenation are significantly reduced, making both processes feasible under relatively mild experimental conditions.
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