Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds

Table 4

Calculated HOMO and LUMO energy value in compounds (1) and (2).

Parameters	B3LYP/6-31G(TM)^**+ (6D)
	(1)	(2)
𝐸(HOMO)	−0.229	−0.213
𝐸(LUMO)	−0.054	−0.053
Δ𝐸(HOMO-LUMO)	−0.175	−0.160