Aromaticity Tuning in Biaryl Monophosphines and Their Derivatives.

ABSTRACT: Aromaticity tuning of biaryl monophosphines can significantly impact their catalytic performance. Biaryl monophosphines constitute a crucial class of compounds due to their potential as ligand precursors in asymmetric Pd-catalyzed cross-coupling and some other catalytic reactions. In this study, we investigate the tuning of aromaticity within a series of selected biaryl monophosphine derivatives exhibiting diverse steric and electronic properties. XRD structures and Hirshfeld surface analyses were complemented by DFT calculations. Aromaticity indices, such as geometric HOMA, HOMER, and magnetic NICS, were evaluated and correlated with ligand properties. NICS(1)zz was the most sensitive to aromaticity changes. The results showed that among the ring-activating substituents, methoxy groups we

SUBMITTER: Miroslaw B 

PROVIDER: S-EPMC12525867 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature