The catalytic mechanism of hydroformylation of 1-butene on rhodium-coordinated organic linkers in MOFs: A computational study

Abstract

In this work, five different ligands for MOFs catalyzing 1-butene hydroformylation reactions were investigated using density functional theory (DFT) with heteroatoms (N, O, P) containing in the organic ligands that can chelate the catalytic metal Rh. The results show that the N/P-containing organic linkers have lower activation barriers than the carboxylate linkers (O-containing) and have potential for catalytic hydroformylation reactions. However, the N-containing catalysts have a significant defect in the selectivity of linear/branched product. The relatively low regioselectivity may be due to their weak steric effect of ligands. This work explores the strategy that MOFs fixing the single metal atom at metallolinkers for catalytic hydroformylation of 1-butene. It is of great significance for the design and construction of MOFs for hydroformylation in the future investigation.