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    Synthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts
    (Elsevier, 2025) Tahir, Muhammad Nawaz; Malik, Abida Naseem; Ashfaq, Muhammad; Munawar, Khurram Shahzad; Rashid, Zahid; Imran, Muhammad
    In current research work, two salts abbreviated as 5DECA and 2DECA derived from pyrimethamine and aceclofenac are synthesized by using a simple method of reflux in methanol. The crystal structures of salts are investigated by the single-crystal X-ray diffraction (SC-XRD) technique. The supramolecular architecture of both compounds contained N-H & ctdot;O, N-H & ctdot;N, C-H & ctdot;O, off-set it & ctdot;it stacking, and C-O & ctdot;it interactions. The difference in supramolecular architecture is that in 5DECA, O-H & ctdot;O and C-H & ctdot;it interactions are present, whereas in 2DECA, N-H & ctdot;Cl, C-H & ctdot;Cl, and C-Cl & ctdot;it interactions are present. The presence of water molecule in 5DECA is the main reason for the difference between the supramolecular architecture of compounds. The intermolecular interactions in terms of interatomic contacts are probed by Hirshfeld surface analysis (HSA). Void analysis is performed to understand the mechanical response of crystals. Computational studies, conducted at the DFT/ B3LYP//ma-def2-SVP level of theory, confirmed that the supramolecular assemblies in these systems are governed by it-it and N-H & ctdot;O interactions. These calculations also determined several key factors, comprising structural features, molecular electrostatic potential (MEP), the HOMO-LUMO energy gap (Delta E), and Infrared spectroscopic absorption peaks.