Synthesis, experimental and theoretical characterization of an unsymmetrical bis-benzimidazolium nitrate salt
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A bis-benzimidazolium nitrate salt was isolated and then characterized by FT-IR, NMR, LC-MS and UV-Vis. spectroscopies and elemental analysis. Geometry of the compound has been confirmed by single crystal X-ray study. The electronic structure and solution spectra have been supported by DFT and TDDFT calculations at HSEH1PBE/cc-pVDZ level of theory. The two-dimensional fingerprint plots associated with the Hirshfeld surface analysis of the compound elegantly quantify the interactions within the crystal structure, revealing significant similarities in the interactions. Structural parameters and spectroscopic properties of the compound are well represented by DFT and TD-DFT calculations.
Açıklama
Anahtar Kelimeler
Benzimidazole, benzimidazolium salt, DFT, spectroscopy, X-ray crystallography
Kaynak
Molecular Crystals and Liquid Crystals
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
758
Sayı
1
