One-dimensional polymer of copper with salicylic acid and pyridine linkers: Synthesis, characterizations, solid state assembly investigation by hirshfeld surface analysis, and computational studies

A new one-dimensional polymeric copper complex [Cu(DNSA)py] with salicylic acid and pyridine was synthesized and characterized by many techniques, including FT-IR, UV-Visible, elemental, TGA/DSC, and single crystal XRD analysis. In the crystal structure, two 3,5-dinitrosalicylic ligands were chelated by the copper cation, in which one ligand was coordinated by the carbonyl O-atom and one of the carboxylate O-atoms, while another symmetry-related ligand was coordinated by the O-atoms of the carboxylate group to form distorted square pyramidal geometry. Thus, a one-dimensional polymer structure is formed, extending along the b-axis. The solid-state assembly was stabilized by various intermolecular interactions, as examined through Hirshfeld surface analysis. Voids analysis was carried out to predict the response of the crystal under external pressure. The most stable structure of the [Cu(DNSA)py] monomer resulted from density functional theory (DFT) using the B3LYP/ def2-TZVPP. The 6-311G(d,p) level of theory demonstrated that the Cu atom adapts distorted square pyramidal geometry. The MEP surface and Mulliken charge distribution identified the Cu monomer atoms suitable for electrophilic and nucleophilic attacks. Frontier molecular orbital (FMO) analyses were conducted to anticipate the stability and chemical reactivity of the [Cu(DNSA)py] monomer and its ligand (DNSA). Furthermore, the quantum chemical descriptors of the title compound were obtained from EHOMO and ELUMO energy values.