A supramolecular non centrosymmetric 2,6-diaminopyridinium perchlorate salt: Crystal structure and optoelectronic DFT study

The synthesis of a supramolecular hybrid perchlorate salt using the aromatic amine 2,6-diaminopyridine afforded an unexpected crystal structure with non centrosymmetric crystallographic symmetry. The synthesized material with formula (C 5 H 8 N 3 )ClO 4 crystallize according to the monoclinic symmetry in the space group P 2 1 . The observed supramolecular crystal structure, consisting of only weak interactions in all the three dimensions, built from hydrogen bonds and through Anion...pi+ interaction between (ClO 4 ) - tetrahedrons of the mineral part and the aromatic rings of the organic molecules, is rarely observed for similar compounds. The electronic and optical properties are characterized at the theoretical level using DFT; these characterizations demonstrate a moderate direct band gap and a high optical anisotropy. Our results provide the essential information about structural, electronic and optical properties of (C 5 H 8 N 3 )ClO 4 , which are useful for guiding the future studies. (c) 2022 Elsevier B.V. All rights reserved.