Dynamic and Static Nature of XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) in the Distorted π-System of Corannulene Elucidated with QTAIM Dual Functional Analysis.

ABSTRACT: The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C₂₀H₁₀)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the presence of bond critical points (BCPs) on the interactions. The static and dynamic nature originates from the data of the fully optimized and perturbed structures, respectively, in QTAIM-DFA. On the convex side, H in F-H-∗-π(C₂₀H₁₀) and each X in Y-X-∗-π(C₂₀H₁₀) join to C of the central five-membered ring in π(C₂₀H₁₀) through a bond path (BP), while each H in X-H-∗-π(C₂₀H₁₀) does so to the midpoint of C=C in the central five-membered

SUBMITTER: Hayashi S 

PROVIDER: S-EPMC10222803 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature