Exploring the Impact of Elements on the Reactivity of a Straightforward Procedure for Generating Vinyl-Carbazole Derivatives via a Frustrated Lewis Pair Mechanism.

ABSTRACT: The effect of chemical element on the reactivity for carbazolation reaction of phenylacetylene utilizing G13(C₆F₅)₃ (Lewis acid) and G15-carbazole (Lewis base) was theoretically investigated using density functional theory (M06-2X-D3/def2-TZVP), where G13 represents Group 13 elements and G15 represents Group 15 elements. Through activation strain model (ASM) analysis, it is apparent that the reactivity of the entire carbazolation reaction is chiefly governed by the structural strain energy of the alkyne fragment. In other words, if G13(C₆F₅)₃ or G15-carbazole features an atomic radius that is either too small (e.g., B atom) or too large (e.g., Tl or Bi atom), it results in inadequate orbital overlap between the reactants due

SUBMITTER: Zhang ZF 

PROVIDER: S-EPMC11292624 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature