Spectroscopic and structural study of the newly synthesized pyrrolo[1,2-a]perimidin-10-one derivatives

In this study, pyrrolo[1,2-a]perimidin-10-one compounds were synthesized by the reaction of maleic anhydride with heterocyclic ketene aminals (HKAs) containing perimidine moiety. The structures of these novel compounds were confirmed by IR, 1H NMR, 13C NMR, UV and elemental analysis. In order to develop a more understanding of the energetic and structural properties of pyrrolo[1,2-a]perimidin-10-ones, a series of theoretical calculations were performed. Their geometries have been optimized by using Hartree-Fock and Density Functional Theory. The structures of possible conformations have been examined to predict lower-lying energy structure of the title molecule. Structural parameters and energetics, such as HOMO and LUMO energies, were analyzed comparing the structural isomers.