Synthesis, Characterization, Single Crystal XRD, Solid State Assembly Inspection by Hirshfeld Surface Analysis, and Theoretical Studies of Pb(II) complex with Thiourea Derivative

Abstract

The current work describes the synthesis of a new Pb(II) complex Pb[ROMLIP]2 with a thiourea derivative. The synthesized complex was characterized by FT-IR, elemental analysis, and single crystal X-ray diffraction (XRD) analysis. The spectroscopic data confirmed that the thiourea ligands coordinate with the Pb center in a way that forms a dimeric structure with a distorted square pyramidal coordination geometry. Hirshfeld surface analysis was used to elaborate on the numerous intermolecular interactions responsible for the stabilization of the supramolecular assembly of the complex. Voids analysis was used to predict the crystal response to an applied stress. Geometry optimization of the synthesized complex was also explored through density functional theory (DFT) analysis. The structural parameters obtained through the DFT study at B3LYP/6-311g(d,p) level of theory with basis set 6-311G(d,p) are in good match with X-ray diffraction analysis. Additionally, the electronic energy band gap of the prepared complex was explored, which revealed the electronic transition during excitation from the ground state to the excited state.