Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes.

ABSTRACT: Understanding molecular interactions in mechanically interlocked molecules (MIMs) is challenging because they can be either donor-acceptor interactions or radical pairing interactions, depending on the charge states and multiplicities in the different components of the MIMs. In this work, for the first time, the interactions between cyclobis(paraquat-p-phenylene) (abbreviated as CBPQTⁿ⁺ (n = 0-4)) and a series of recognition units (RUs) were investigated using the energy decomposition analysis approach (EDA). These RUs include bipyridinium radical cation (BIPY^•+), naphthalene-1,8:4,5-bis(dicarboximide) radical anion (NDI^•-), their oxidized states (BIPY²⁺ and NDI), neutral electron-rich tetrathiafulvalene (TTF) and neutral bis-dithiazolyl r

SUBMITTER: Wang W 

PROVIDER: S-EPMC10004262 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature