Synthesis, SC-XRD, DFT Investigation and Hirshfeld Surface Analysis of 1-Neopentyl-2,4,5-Triphenyl-1H-Imidazole Derivatives

Abstract

The title compounds 5a and 5b were synthesized and characterized by FT-IR, ¹H and ¹³C NMR, UV-Vis spectral techniques. The compound 5b is confirmed by single-crystal XRD. Compound 5b belongs to the triclinic system with space group P-1. The compound 5b unit cell parameters are a = 6.0629 (2) Å, b = 12.3831 (4) Å, c = 15.2890 (5) Å. Moreover, Hirshfeld surface studies have been evaluated by two-dimensional fingerprint plots and applied the percentage of interactions involved in the formation of the crystal packing. Compounds 5a and 5b theoretical studies were also recorded using the density functional theory method. Experimental values are well supported by theoretical studies.

Keywords:

• DFT and Hirshfeld surface analysis
• imidazole
• single crystal XRD

Disclosure statement

No potential conflict of interest was reported by the authors.