A One-Pot Microwave Green Synthesis of Pyrrolo[1,2-C]Imidazole-1-One Analogs and Structural Studies

An efficient green method is developed as a one-pot synthesis of pyrrolo[1,2-c]imidazole-1-one derivatives under microwave conditions via two components in a substoichiometric quantity of water. The conformational and structural studies are conducted through DFT optimization and single crystal X-ray diffraction. The molecular packing is mediated through hydrogen bonding and C–H⋯π interactions. The Hirshfeld surface analysis highlights significant H–H interactions in all compounds, with compound 2a exhibiting the highest percentage. HOMO and LUMO studies reveal compound 2a as more stable and less reactive. The molecular electrostatic potential provides the charged proportionality along with the molecular surface. The drug-likeness properties suggest that compounds 2b, 2c, 2d, 2e, 2f, 2g, and 2i possess favorable properties for potential pharmaceutical applications.