Integrated experimental-computational elucidation of a new Ag(I)-NHC complex: Synthesis, spectroscopic profiling, DFT/TD-DFT calculations, and QTAIM topological analysis
Küçük Resim Yok
Tarih
2026
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In 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.
Açıklama
Anahtar Kelimeler
Benzimidazolium salt, N-heterocyclic Carbene, Silver, DFT, Theoretical study
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Cilt
1364
