Intrinsic Dynamic and Static Nature of π···π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis.

ABSTRACT: The intrinsic dynamic and static nature of the π···π interactions between the phenyl groups in proximity of helicenes 3-12 are elucidated with the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The π···π interactions appear in C-∗-C, H-∗-H, and C-∗-H, with the asterisks indicating the existence of bond critical points (BCPs) on the interactions. The interactions of 3-12 are all predicted to have a p-CS/vdW nature (vdW nature of the pure closed-shell interaction), except for 2Cbay-∗-7Cbay of 10, which has a p-CS/t-HBnc nature (typical-HBs with no covalency). (See the text for definition of the numbers of C and the bay and cape areas). The natures of the interactions are similarly elucidated between the components of helicene dimers 6:6 and 7:7 with QTAIM-DFA, whi

SUBMITTER: Nishide T 

PROVIDER: S-EPMC8838236 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature