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Crystal structure, electronic properties, and intermolecular interactions of the [Ag(imidazole)2]ClO4 complex: A combined DFT, Hirshfeld surface, QTAIM, and RDG study Kucuk, Ceyhun DFT RDG QTAIM Imidazole Silver(I) complex Hirshfeld surface analysis In this study, the [Ag(imidazole)2]ClO4 complex was successfully synthesized and its structural and electronic properties were comprehensively investigated using combined experimental and theoretical approaches. The crystal structure was determined by single-crystal X-ray diffraction analysis, while quantum chemical calculations were performed at the DFT/B3LYP/DGDZVP level of theory. A good agreement between the optimized geometry and the experimental structure confirmed the reliability of the theoretical model in describing the structural characteristics of the complex. Hirshfeld surface analysis together with two-dimensional fingerprint plots revealed that the crystal packing is predominantly stabilized by a cooperative network of H···O/O···H, H···H, C···H/H···C, and N···H/H···N intermolecular interactions. Molecular electrostatic potential (MEP) analysis demonstrated that the oxygen atoms of the perchlorate anion constitute the most electron-rich regions, in excellent agreement with the Hirshfeld surface results. Frontier molecular orbital analysis yielded a HOMO–LUMO energy gap of 6.41 eV, indicating high electronic stability and low chemical reactivity of the complex. The HOMO is mainly localized on the perchlorate counterion, whereas the LUMO is distributed over the Ag(I) coordination center and the coordinated imidazole ligands. Furthermore, the Quantum Theory of Atoms in Molecules (QTAIM) and reduced density gradient (RDG) analyses provided detailed insight into the nature of the coordination bonds and weak intermolecular interactions, confirming that van der Waals interactions together with weak hydrogen bonds play a key role in stabilizing the crystal lattice. The combined experimental and theoretical results demonstrate that the structural and electronic stability of the [Ag(imidazole)2]ClO4 complex originates from the synergistic contribution of its coordination geometry, favorable electron-density distribution, and cooperative supramolecular interactions. Atlanta Publishing House LLC 2026-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2812 10.5155/eurjchem.17.3.218-228.2812 European Journal of Chemistry; Vol. 17 No. 3 (2026): September 2026; 218-228 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2812/3060 https://www.eurjchem.com/index.php/eurjchem/article/view/2812/3061 Copyright (c) 2026 Ceyhun Kucuk https://creativecommons.org/licenses/by-nc/4.0