Molecular Modellig Studies of an Epoxyisoindole Derivative Compound

In this study, 2-methyl-3a, 4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3 (2H) -dione compound, which is an epoxyisoindole derivative, has been studied theoretically. In the literature, the endo and exo isomers of the compound are present. These isomers were taken as starting geometry to optimize the molecules. HOMO-LUMO orbitals and electrostatic potential surfaces (EPS) of molecules were drawn by using optimized structures. Additionally, Hirshfeld surfaces and fingerprint diagrams were drawn to understand the packaging behavior of the molecules. DFT B3LYP/ 6-311 base set was used in the calculations