A comparative study of frustration in Al/P and B/P-based intramolecular frustrated Lewis pairs.

ABSTRACT: Intramolecular frustrated Lewis pairs (IFLPs) have emerged as versatile systems for small molecule activation, with their reactivity critically influenced by the nature of the bridging unit and the intrinsic properties of the Lewis acid and base. In this work, we present a comparative computational analysis of AlP- and BP-based IFLPs featuring a series of structurally analogous linkers. Using H₂ activation as a unified metric, we evaluate the degree of frustration encoded within each system by examining transition state energetics, adduct stability, and electronic structure features. Our findings reveal that while AlP-IFLPs often exhibit masked behavior due to partial Al-P interactions, their BP counterparts remain classical FLPs with greater spatial separation. The geminal-brid

SUBMITTER: Guntupalli S 

PROVIDER: S-EPMC12461712 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature