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The title compounds  5a  and  5b  were synthesized and characterized by FT-IR,  1 H and  13 C 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.

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