Crystal engineering of Cu(II) coordination polymer: optical properties and theoretical studies

A new organic-inorganic hybrid centrosymmetric superconductor material has been developed and studied using single-crystal X-ray diffraction, spectroscopic studies, photoluminescence properties, and DFT studies. The single-crystal X-ray analysis indicates that the studied compound crystallizes in the C2/c monoclinic space group. The N H⋯Cl hydrogen bonds are alternately connected by organic cations [C 9 H 13 N 2 O 2 ] + and inorganic moieties [CuCl 3 ] − . To validate the X-ray diffraction data, infrared measurements and powder X-ray diffractions were conducted. Additionally, the IR, solid-state UV, and photoluminescence characteristics were examined using optical techniques. The thermal behaviors were examined, and the complex's breakdown was demonstrated in the [28–500 °C] range. In addition, the theoretical studies were conducted using density functional theory (DFT) employed at the B3LYP/LANL2DZ method to investigate the electronic structures, natural bond orbitals (NBO), and non-linear optical (NLO) properties. Global reactivity descriptors (GRD) provide additional insights into the chemical behavior, confirming the reactivity of the complex and supporting its potential for NLO applications. Reactive regions of the complex that are more electrophilic around oxygen atoms are represented by the molecular electrostatic potential (MEP) analysis. Topological techniques, including ELF, and LOL, were used to analyze different non-covalent interactions. Static total polarizability ( α o ), static first hyperpolarizability ( β o ), and total dipole moment (μ o ) values were computed. The complex under study exhibits encouraging optical characteristics. • A novel organic–inorganic polymer (C 9 H 13 N 2 O 2 )[CuCl 3 ] was successfully synthesized and structurally characterized. • Optical properties photoluminescence show that our synthesized compound exhibits violet luminescence. • The synthesized complex shows significant potential for NLO applications, with high polarizability and hyperpolarizability values linked to its molecular structure and electron distribution. • Theoretical studies confirm moderate band gaps, efficient charge transfer, and distinct regions of electron localization and reactivity, highlighting these complexes as promising candidates for advanced optical technologies.