Insights into the Reactivity of the Ring-Opening Reaction of Tetrahydrofuran by Intramolecular Group-13/P- and Al/Group-15-Based Frustrated Lewis Pairs.

ABSTRACT: A theoretical study concerning key factors affecting activation energies for ring-opening reactions of tetrahydrofuran (THF) by G13/P-based (G13 = B, Al, Ga, In, and Tl) and Al/G15-based (G15 = N, P, As, Sb, and Bi) frustrated Lewis pairs (FLPs) featuring the dimethylxanthene scaffold was performed using density functional theory. Our theoretical findings indicate that only dimethylxanthene backbone Al/P-Rea (Rea = reactant) FLP-type molecules can be energetically favorable to undergo the ring-opening reaction with THF. Our theoretical evidence reveals that the shorter the separating distance between Lewis acidic (LA) and Lewis basic (LB) centers of the dimethylxanthene backbone FLP-type molecules, the greater the orbital overlaps between the FLP and THF and the lower the activation

SUBMITTER: Zhang ZF 

PROVIDER: S-EPMC9933199 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature