Single crystal investigation, Hirshfeld surface and interaction energy framework analyses of structure-directing interactions within two isomorphous Schiff's base multicomponent salts

Abstract

The two new isomorphous Schiff's base multicomponent salts, 1 and 2, have been synthesized using solvent assisted grinding (SAG) methodology and are characterized using microanalyses, NMR and FTIR spectroscopic studies, DT-TGA thermal analysis, single crystal X-ray diffraction technique. All the isomorphous multicomponent salts displayed a 2D interlocked sheet type molecular packing organized symmetrically with various an-isoenergetic non-covalent interactions amongst which predominant contributions are from O−H···N/N−H···O hydrogen bonding interactions over weaker interactions like π···π stacking, C−H···π, H···H, H···Br, and H···Cl interactions. The quantification of all these inter-/intramolecular interactions justifies their propensities to form the supramolecular assembly. All the interactions are addressed critically by 2D fingerprint plots, 3D Hirshfeld surface analysis, and lattice void calculations are done to identify both the size and shape of a molecule and the region of space not associated with a molecule. Additionally, visualization of 3D topology of molecular packing is elucidated from energy-framework calculations which suggest that the intermolecular contacts formed between participating molecules are principally dispersive in nature with total interaction energy estimated for 2 is −32.1 kJ/mol and 1 is −8.5 kJ/mol.