Özet:
The benzimidazolium salts were prepared by quaternazition of 1-(2-diisopropylaminoethyl)benzimidazoles in N,N-dimethylformamide with alkyl halides. The salts were characterized spectroscopically and their crystal structures were determined by the single-crystal X-ray diffraction method. The H-1 NMR and C-13 NMR and FT-IR features were also characterized by using Density Functional Theory at B3LYP level with 6-31G* basis set and were compared to the experimental ones. Detailed vibrational assignments of the wavenumbers were performed based on the potential energy distribution (PED) analysis. Quantum chemistry calculations of geometries, electronic properties (FMOs) and reactivity features of the compounds were investigated using the same level of the DFT theory. Natural bond orbital (NBO) analysis was used to analyze the stability of the molecules arising from hyperconjugative interactions and charge delocalization. Global reactivity descriptors were calculated to understand the biological activity behaviors. Additionally, the 3D Hirshfeld surfaces and the associated 2D fingerprint plots were carried out to obtain an insight into the behavior of the interactions in the compounds. A predictive study for the biological activities of the compounds was done using PASS online software and compared to the DFT results. (C) 2021 Elsevier B.V. All rights reserved.