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Updated: Jan 17, 2026
07:20
Amide Coupling Reaction for the Synthesis of Bispyridine-based Ligands and Their Complexation to Platinum as Dinuclear Anticancer Agents
Published on: May 28, 2014
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Conformation Dependent Features of Bisphosphine Ligands
Brock A Stenfors1, Jamie A Cadge2, Santeri Aikonen3
1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.
The Journal of Organic Chemistry
|September 22, 2025
Summary
Developing conformation-dependent features for phosphine ligands significantly improves transition-metal catalyzed reactions. This automated workflow aids in selecting optimal ligands for complex catalytic processes, enhancing reaction performance.
Area of Science:
- Organometallic Chemistry
- Catalysis
- Computational Chemistry
Background:
- Phosphine ligands are crucial in transition-metal catalysis.
- Data-driven ligand selection requires comprehensive feature development.
- Bisphosphine ligands exhibit conformational flexibility impacting reactivity.
Purpose of the Study:
- To develop an automated workflow for conformational analysis of bisphosphine ligands.
- To create a feature database incorporating conformational dependence.
- To improve ligand selection models for catalytic reactions.
Main Methods:
- Automated conformational analysis workflow.
- Construction and featurization of surrogate palladium-bisphosphine complexes.
- Multivariate linear regression (MLR) modeling.
Main Results:
- A database of 78 features for 147 bisphosphines was generated.
- Conformation-dependent features were identified and analyzed.
- MLR models showed improved performance with conformation-dependent features.
Conclusions:
- Automated conformational analysis is effective for bisphosphine ligand featurization.
- Conformation-dependent features enhance predictive models for catalysis.
- This approach accelerates the discovery of optimal ligands for enantioselective reactions.
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