Structural elucidation and interpretation of 2D‒3D supramolecular assemblies featuring lone-pair···π interaction in two Cu(II)‒PDA complexes: Experimental and computational assessment.

• The molecular structures of two synthesized Cu(II)-PDA complexes have been studied using single-crystal X-ray diffraction. • Supramolecular networks in the crystal structures have been explored. • The noncovalent interactions are quantified through hirshfeld surface analysis. • AIM analysis and topological parameters characterize the intermolecular interactions. • Visual representation of noncovalent interactions is performed by NCI plot index. The structural study of two synthesized Cu-PDA (Cu = Copper(II), PDA = deprotonated Pyridine-2,6-dicarboxylic acid) complexes has been carried out using single-crystal X-ray diffraction where complex (1) [Cu(PDA)(H 2 O) 2 ] exhibits one-dimensional (1D) and two-dimensional (2D) supramolecular assemblies and complex (2) [Cu(PDA)(H 2 PDA)]·H 2 O exhibits 1D, 2D, and 3D (three-dimensional) supramolecular networks in their solid-state structure with the aid of intermolecular noncovalent interactions. Lone pair···π/π···lone pair networks are exclusively found in both complex (1) and (2). The intermolecular interactions are characterized through Hirshfeld surface analysis and quantified by 2D fingerprint plot. The noncovalent interactions are further characterized by Bader's theory of 'Atoms in Molecules' (AIM) and 'noncovalent interaction' (NCI) plot and the topological parameters at bond critical points (BCPs) have been evaluated. Therefore, the energetic factors to the stabilization of the crystal structure observed experimentally have been obtained by the computational calculations. [ABSTRACT FROM AUTHOR]