Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

Abstract

Crystal and molecular structure of newly synthesized compound 5-bromo-7-methoxy-1methyl-1H-benzoimidazole (BMMBI) has been authenticated by single crystal X-ray diffraction, FT-IR, FT-Raman, 1 H-NMR, 13 C-NMR and UV-Visible spectroscopic techniques; compile both experimental and theoretical results which are performed by DFT/B3LYP/6-311++G(d,p) method at ground state in gas phase. Visualize nature and type of intermolecular interactions and crucial role of these interactions in supra-molecular architecture has been investigated by use of a set of graphical tools 3D-Hirshfeld surfaces and

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

“…Mary et al. reported a number of imidazole derivative's spectroscopic studies [ 17 , 18 , 19 , 20 , 21 , 22 , 23 ]. In literature, broad research has been reported on graphene activity [ 24 , 25 , 26 , 27 , 28 , 29 ].…”

“…Shahi et al presented synthesis and distribution of electron density in imidazole derivatives [16]. Mary et al reported a number of imidazole derivative's spectroscopic studies [17,18,19,20,21,22,23]. In literature, broad research has been reported on graphene activity [24,25,26,27,28,29].…”