Crystal structure and Hirshfeld surface analysis and DFT studies
of 5-iodobenzo[c][1,2,5]selenadiazole

The title compound 5-iodobenzo[c][1,2,5]selenadiazole was synthesized, and the structure was confirmed by spectroscopic techniques. The title compound 5-iodobenzo[c][1,2,5]selenadiazole was 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 were 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) have been created, and the gap energy between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) has been calculated. Additionally, Molecular Electrostatic Potential (MEP) and Hirshfeld studies have been conducted to analyze intermolecular interactions. Mulliken atomic charges were calculated to study the chemical nature of the molecule. The stability of the molecules arising from hyperconjugative interactions, charge delocalization, has been analyzed using natural bonding orbital (NBO) analysis.

This is an excerpt of the article
Crystal structure and Hirshfeld surface analysis
and DFT studies of 5-iodobenzo[c][1,2,5]selenadiazole.

Full text of the paper is published in Journal of Structural Chemistry.
DOI: 10.1134/S0022476626020186