Synthesis and crystal structure, Hirshfeld surface analysis, and DFT calculation of 2-((4-(1-benzyl-2-methyl-4-nitro-1 H -imidazol-5-yl)piperazin-1-yl)methyl)-5-phenyl-1,3,4-oxadiazole

In this study a new compound with two heterocyclic moieties including 1,3,4-oxadiazole and imidazole was synthesized by connecting with piperazine ring. The product was characterized using NMR, HRMS as well as XRD the data shows: triclinic, space group P -1, a = 6.4427(3) A, b = 11.4352(4) A, c = 15.4510(5) A, alpha= 97.980(2) degrees, fi= 96.043(2) degrees, gamma = 92.772(2) degrees, V = 1118.75(7) A 3 , Z = 2, T = 152(2) K, mu(MoK alpha) = 0.094 mm -1 , Dcalc = 1.364 g/cm 3 . The product was optimized using density functional theory (DFT). The calculation structure agrees well with the experimental structure. The Frontier molecular orbital (MO) of the product was calculated and discussed.

Automated summary

In this study, a novel compound consisting of 1,3,4-oxadiazole and imidazole heterocyclic moieties linked with a piperazine ring was synthesized. The product was characterized using NMR, HRMS, and XRD, which revealed a triclinic crystal system and a well-matched structure between experimental and calculated results. The frontier molecular orbital (MO) of the product was calculated and analyzed.