Spectroscopic characterization of 4,5-diphenyl-2-(2,4,5-trimethoxyphenyl)-1H-imidazole obtained from the condensation of benzyl. Experimental and DFT approach

An experimental and theoretical study of the 4,5-diphenyl-2-(2,4,5-trimethoxyphenyl)-1H-imidazole [DiPhTMImz] spectroscopic properties were carried out. The molecular structure of compound DiPhTMImz was determined by SCXRD; the compound crystallized in the orthorhombic system and Pna21 space group with Z = 4. Fourier transform infrared (FT-IR) spectroscopy, proton, carbon NMR chemical shift, and absorption wavelength analysis have been performed using the DFT/B3LYP method with a 6-311 + G(d,p) basis set. The assignments of main vibrational modes were computed with the scaled quantum mechanism (SQM) method. At the same time, the C-13 and H-1 isotropic chemical shifts were calculated using the gage-invariant atomic orbital (GIAO) method. Besides, the ultraviolet-visible spectrum was predicted by the time-depend DFT approach. On the other hand, mapped molecular electrostatic potential surfaces (MEPS) were performed to estimate the nucleophilic and electrophilic sites in the molecules. The non-covalent intermolecular interactions energies of several molecular pairs were quantified using the PIXEL method and Hirshfeld surface analysis to evaluate the relative contributions of different interactions, such as the N-H center dot center dot center dot N or N-H center dot center dot center dot O hydrogen bonds in the crystal structure. The stability of the molecule from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analyses. (C) 2021 Elsevier B.V. All rights reserved.