Work

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Year: 2024

Type: article

Abstract: While hydroformylation is a central homogeneous catalytic industrial processes, we find a relatively large (17 kcal/mol) scatter of DFT reaction enthalpies with a range of widely-employed DFT methods, unexpected in organic chemistry. Thus, we obtained gold standard hydroformylation enthalpies for a large variety of substrates exploiting the local natural orbital method. The corresponding hydroformylation enthalpies of ethylene and propylene agree with the experiments within a few tenth of a kcal/mol. This predictive power enabled the study of nuanced trends in the hydroformylation for a wide range of aliphatic and aromatic substrates as a function of chain elongation, branching, and substituent effects.

Source: Chemical Physics Letters

DOI: 10.1016/j.cplett.2024.141833

Authors: Tamara Papp, Péter R. Nagy, Tamás Kégl

Institutions: University of Pecs, Budapest University of Technology and Economics, Hungarian Academy of Sciences

Language: English

Topic: Organometallic Complex Synthesis and Catalysis

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,170