BUNNY: An N, N-Bidentate Nitrogen Ligand Descriptor Library

N,N-Bidentate ligands are widely employed in Ni-catalyzed cross-electrophile coupling (CEC) reactions; however, it is often difficult to predict a priori which scaffold will provide optimal selectivity and yield for a reaction under development. More generally, for a given Ni-catalyzed reaction, models that provide structure-reactivity and structure-selectivity relationships across different N,N-bidentate ligand scaffolds remain elusive. Here, we report BUNNY, a density functional theory-based descriptor library of approximately 1100 N,N-bidentate ligands designed to support modeling tasks for Ni-catalyzed cross-coupling.

Publications

Gutiérrez-Valencia, N. E.; Schleinitz, J.; Wild, T. H.; Williams, W. L.; Mantin, D. Doyle, A. G.; Reisman, S. E.; Sigman, M. S. BUNNY: An N, N-Bidentate Nitrogen Ligand Descriptor Library. Development and Application to Modeling of Ni-Catalyzed Asymmetric Cross-Electrophile Coupling Reactions ACS Catal. 2026, 16, 11532–11547. https://doi.org/10.1021/acscatal.6c02585