1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

•The novel silver(I) complex of 1-pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide was synthesized.•The title complex was solved by X-ray diffraction, FT-IR, UV–vis and NMR spectroscopies.•To obtain further information, DFT calculations were performed on silver(I) complex.•The NLO, NBO and HOMO–LUMO analysis were carried out on silver(I) complex.•DFT levels successfully predict the different properties of silver(I) complex.

A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV–vis spectroscopies were employed to investigate the electronic transition behaviors of the complex. Additionally, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift and electronic transition values of silver(I) complex were calculated by using density functional theory levels (B3LYP and PBE1PBE) with LANL2DZ basis set. Also, the vibrational frequencies were supported on the basis of the potential energy distribution (PED) analysis calculated for PBE1PBE level. We were also investigated total static dipole moment (μ), the mean polarizability (〈α〉), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (〈β〉) of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions.

Graphical abstractThe electrostatic potential, contour plots of HOMO, LUMO and ESP for silver(I) NHC complex.Figure optionsDownload full-size imageDownload as PowerPoint slide