Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles DOI Creative Commons

Orkhan Abdullayev,

Diego Garay‐Ruiz,

Berta Bori-Bru

et al.

ACS Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 4739 - 4745

Published: March 6, 2025

Computational chemistry has become a fundamental part of the understanding and optimization catalytic processes. Among these, characterization homogeneous organometallic catalysts, combining an active transition metal atom set ligands, is one main fields application these kinds studies. More recently, microkinetic studies have been employed to bridge gap between experimental measurements such as conversion or selectivity Gibbs free energies gathered by computations. In this work, we developed automated framework (MicroKatc) for analysis, tackle yet understudied effect ligand exchange processes that modify nature scaffold in situ. We report rhodium-catalyzed hydroformylation ethylene, confirming acceleration reaction trimethylphosphine (PMe3) displaces carbonyl ligands catalyst means simulations at variable phosphine concentrations, well determination degree rate control (DRC) apparent activation throughout process.

Language: Английский

Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles DOI Creative Commons

Orkhan Abdullayev,

Diego Garay‐Ruiz,

Berta Bori-Bru

et al.

ACS Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 4739 - 4745

Published: March 6, 2025

Computational chemistry has become a fundamental part of the understanding and optimization catalytic processes. Among these, characterization homogeneous organometallic catalysts, combining an active transition metal atom set ligands, is one main fields application these kinds studies. More recently, microkinetic studies have been employed to bridge gap between experimental measurements such as conversion or selectivity Gibbs free energies gathered by computations. In this work, we developed automated framework (MicroKatc) for analysis, tackle yet understudied effect ligand exchange processes that modify nature scaffold in situ. We report rhodium-catalyzed hydroformylation ethylene, confirming acceleration reaction trimethylphosphine (PMe3) displaces carbonyl ligands catalyst means simulations at variable phosphine concentrations, well determination degree rate control (DRC) apparent activation throughout process.

Language: Английский

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