Comments on “Benzimidazo[1,2‐c]Quinazolines Luminescent Materials: Synthesis, Molecular Packing, and Aggregation Effects”

A recently reported benzimidazo[1,2-c]quinazoline-based luminescent material featuring fascinating optoelectronic properties modulated by aggregation-induced emission enhancement (AIEE) activity is theoretically addressed via quantum mechanics (QM) algorithms. Starting from an available crystallographic structure, the intermolecular forces at play driving molecular packing and aggregation are fully characterized analyzing density functional theory (DFT) converged electronic wavefunctions within the quantum theory of atoms in molecules (QTAIM) and independent gradient model with Hirshfeld partitioning (IGMH) theoretical frameworks. The derived QTAIM + IGMH picture therefore provides complementary support for the observations previously made in the laboratory by analyzing geometrical key parameters and mutual properties of functional groups in dimeric aggregates.