Bisphosphine Conformer Selection
A foundational consideration in the development of computationally derived molecular feature libraries is the generation and selection of conformers. It has been shown that several feature values have a degree of conformer depencency – which may have significant mechanistic implications, partiticulary in the field of homogeneous enantioselective catalysis. However, the computational cost of calculating conformers often prohibits this analysis from being performed, especially when large flexible systems are involved. We report here a a practical, chemically-intutive conformer selection tool for bisphosphine- ligated palladium(II) dichloride complexes that provide a good balance between representation and computational cost.
Publications
- Cadge, J.; Hart, S. D.; Walroth, R. C.; Sigman, M. S.; Mack, K. Bisphosphine ligand conformer selection to enhance descriptor database representation: improving statistical modelling outcomes. Chem. Sci. 2025, 16, 20473–20485. https://doi.org/10.1039/D5SC04691B