Balazghem, Nour-ElhoudaUlu, Oznur DoganSerin, SumeyyaSekkoum, KhaledYildirim, IlkayOzdemir, NamikOzdemir, Ismail2026-04-042026-04-0420260022-28601872-8014https://doi.org/10.1016/j.molstruc.2026.145884https://hdl.handle.net/11616/109466In this study, the electronic structures, bonding properties, and reactivity profiles of the benzimidazolium salt (1) and its Ag(I) complex (2) were investigated using DFT-based analyses. The structures of the compounds were elucidated by using spectroscopic methods including FT-IR, NMR, and LC-MS. Furthermore, the structure of the Ag(I)-NHC complex was determined by single-crystal X-ray diffraction. The results reveal that, compared to complex 2, 1 possesses a smaller energy gap, enhanced electronic delocalization, and more accessible donoracceptor regions, indicating higher chemical softness and reactivity. In contrast, Ag(I) coordination induces a more stabilized and localized electronic distribution, reduces polarity, and increases structural rigidity. NBO second-order perturbation analysis further demonstrates that while precursor 1 exhibits strong pi ->pi* and lonepair-driven delocalization pathways, complex 2 displays additional ligand-metal donor-acceptor interactions with moderate stabilization energies, confirming the electron-accepting role of the metal center.eninfo:eu-repo/semantics/closedAccessBenzimidazolium saltN-heterocyclic CarbeneSilverDFTTheoretical studyArticle136410.1016/j.molstruc.2026.145884WOS:001713028300001Q2