Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds

Maicon Delarmelina*, José Walkimar M. de Carneiro, C. Richard A. Catlow, Michael Buehl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)
3 Downloads (Pure)

Abstract

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.
Original languageEnglish
Article number106385
JournalCatalysis Communications
Volume162
Early online date24 Dec 2021
DOIs
Publication statusPublished - Feb 2022

Keywords

  • Frustrated Lewis pair
  • Xanthene
  • CO2 hydrogenation
  • Formic acid
  • DFT

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