A unified superatomic-molecule theory for local aromaticity in π-conjugated systems.

ABSTRACT: Aromaticity is one of the most important concepts in chemistry. However, there is still no unified chemical insight for various systems with conjugated sp² carbon. Herein, we proposed a superatomic-molecule theory to build a generalized electron rule for polycyclic conjugated hydrocarbons, fullerenes and 2D periodic materials. Taking benzenoid units as 2D superatoms, polycyclic conjugated hydrocarbons and C₆₀ can be seen as superatomic molecules consisting of bonded superatoms, resulting in local aromaticity. In superatomic molecules, π electrons are not totally delocalized, but localized in a single superatom forming superatomic lone pairs or shared by two atoms forming a superatomic bond, mimicking rules in classical valence bond theory. Moreover, two 2D superatomic

SUBMITTER: Li D 

PROVIDER: S-EPMC10112841 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature