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Thenovel noncovalent interactions between the charged and neutralaromatic rings and with anions are utilized to design the solid-stateassembly of triply protonated PTPH3(PTP = 4'-(4-pyridyl)-3,2':6',3"-terpyridine)with H2O and three ClO4-,which is synthesized and characterized by single-crystal X-ray diffractionanalysis. Crystallography reveals that the π+-π+, π+-π, and various anion···πinteractions are the major driving forces in the stabilization of the self-assembled structure. In the title complex, a layered assemblyis formed through the mutual influence of π+-π+and π+-π interactions. Theanions are interacting with the charged π-acceptors, which areagain stabilized through π+-π interactions. Therefore, the overall stabilization is governed through π+-π/π-π+, (π+-π+)n, and anion···π+/π+-π/π-π+networks in thesolid state. The interaction energies of the main driving forces observedin the crystal structure have been calculated using density functionaltheory. In addition, the short O···O contact betweenClO4-anions has been analyzed in detailboth computationally and exploring the Cambridge Structural Database. [ABSTRACT FROM AUTHOR]

Highlights: [•] Structural elucidation from X-ray data. [•] Molecular structure of ortho-hydroxy acetophenone. [•] Intermolecular interactions. [•] Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]