Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations, energy frameworks and supercapacitor applications of isatin hydrazone ligand
Cansu Topkaya, Tuncer Hökelek, Sema Aslan, Afike Ayça Özen, Sultan Kıncal, Tolga Göktürk, Ramazan Güp
Abstract
This study provides an in-depth structural analysis by scrutinizing the crystallographic and molecular intricacies of a previously synthesized ligand. The molecular arrangement reveals deviations of specific atoms from the ring planes, emphasizing the nearly coplanar orientations of the planar rings. A comprehensive Hirshfeld surface analysis unveils various intermolecular interactions , underscoring the significance of H-atom contacts. Notably, confirming π…π interactions provides valuable insights into the balancing forces at play. Exploring the mechanical stability of the crystal packing through void analysis, the absence of significant voids contributes to the overall robustness of the structure. Intermolecular interaction energies, predominantly electrostatic, are analyzed through energy frameworks. In conclusion, this study not only illuminates the crystal structure of the ligand but also facilitates a comprehensive understanding of intermolecular interactions. The findings contribute insights into potential applications, extending the investigation to the ligand's supercapacitor performance. The promising results in energy storage capacity, longevity, and rapid charge/discharge capabilities open new avenues for the ligand's applications in energy storage systems.