Crystal Structure and Hirshfeld Surface Analysis and DFT Studies of 5-Iodobenzoc1,2,5Selenadiazole

The title compound 5-iodobenzoc1,2,5selenadiazole is synthesized, and the structure is confirmed by spectroscopic techniques. The title compound 5-iodobenzoc1,2,5selenadiazole is synthesized and characterized using single crystal X-ray diffraction (XRD), UV-VIS spectroscopic methods. An interesting feature of the crystal packing is the observation of short intermolecular contacts between Se and N, and I and N atoms. These arise as a result of three-center bridging of neighbouring molecules into chains along the b-axis direction. All theoretical computations is accomplished using the DFT method at the B3LYP/LanL2DZ level of theory. We obtained good agreement between the experimental and the theoretical results. Frontier molecular Orbitals (FMOs) are created, and the gap energy between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is calculated. Additionally, molecular electrostatic potential (MEP) and hirshfeld studies are conducted to analyze intermolecular interactions. Mulliken atomic charges are calculated to study the chemical nature of the molecule. The stability of the molecules arising from hyperconjugative interactions, charge delocalization, is analyzed using natural bonding orbital (NBO) analysis.