This study will shed light on the non-covalent interactions present in the N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex [(L)Pb(CH3OH)(H2O)2] and their significance in the context of crystal packing and material properties. The complex was synthesized and characterized using single crystal X-ray structural analysis, providing valuable insights into its molecular structure. Our focus was on analyzing the non-covalent interactions in the crystal structure, where these interactions played a crucial role in the formation of one-dimensional network chains observed in the crystal. To quantitatively analyze these interactions, we employed Hirshfeld surfaces analysis. Furthermore, we performed density functional theory computational studies to calculate the molecular geometry and global reactive parameters, allowing us to gain a better understanding of the properties of the novel molecule. The molecular electrostatic potential was plotted to visualize the charge distribution and identify the electrophilic and nucleophilic sites in the molecule. Finally, we explored the non-covalent interactions and electron charge density distribution using the QTAM and NCI models, providing further insights into the complex's behavior. This study contributes to the understanding of non-covalent interactions in the context of crystal growth and design, and expands the knowledge of the structural and electronic properties of the N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex.
