Using a single complex to predict the reaction energy profile: a case study of Pd/Ni-catalyzed ethylene...

Area of Science:

• Organometallic Chemistry
• Catalysis
• Computational Chemistry

Background:

• Accelerating mechanism-driven catalyst screening is crucial for efficient chemical synthesis.
• Quantitative prediction of reaction energy profiles is key to this acceleration.

Purpose of the Study:

• To develop a novel molecular representation for predicting reaction energy profiles.
• To apply this method to palladium- and nickel-catalyzed ethylene polymerization.
• To enable efficient catalyst design through accurate computational models.

Main Methods:

• Extraction of geometric parameters (GPfra) and electron occupancies (EOfra) from the non-ligand fragment of η³-complexes.
• Development of prediction models using various regression algorithms.
• Validation against theoretical and experimental data.

Main Results:

• The developed models accurately predict reaction energy profiles.
• Features are easily extracted from single η³-complexes.
• Models can be trained with small sample sizes.

Conclusions:

• The proposed featurization method is effective for predicting reaction energy profiles.
• This approach can be generalized to other organometallic reactions.
• It facilitates efficient catalyst design and screening.