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