Dimethyl Sulfoxide-Coordinated Lead Chloride Complex, Pb₂Cl₄·3DMSO

Area of Science:

• Inorganic Chemistry
• Crystallography
• Computational Chemistry

Background:

• Lead chloride complexes are of interest due to their diverse structural motifs and potential applications.
• Dimethyl sulfoxide (DMSO) is a common ligand in coordination chemistry, influencing crystal packing and electronic properties.

Purpose of the Study:

• To synthesize and elucidate the crystal structure of a new lead chloride complex with DMSO.
• To investigate the stabilizing interactions within the crystal lattice.
• To perform quantum chemical calculations to understand the electronic properties and reactivity of the complex.

Main Methods:

• Single-crystal X-ray diffraction was used to determine the unit cell parameters and crystal structure.
• Crystallographic analysis identified the space group (Pnma) and unit cell dimensions.
• Quantum chemical calculations (DFT) were employed to compute optimized geometry, electronic properties (HOMO-LUMO), and molecular electrostatic potential (MEP).

Main Results:

• The lead chloride complex, Pb2Cl4·3DMSO, was successfully synthesized and crystallized.
• The crystal structure was determined to be orthorhombic with space group Pnma.
• Stabilizing interactions include C-H···Cl hydrogen bonds and Pb···Cl, Pb···S, C···O tetrel bonds. Calculated HOMO-LUMO energies indicate electronic properties and reactivity.

Conclusions:

• The synthesized Pb2Cl4·3DMSO complex exhibits a unique crystal structure stabilized by specific intermolecular interactions.
• Quantum chemical calculations provide insights into the electronic structure and potential reactivity of the complex.
• This study contributes to the understanding of lead-sulfoxide coordination chemistry and crystal engineering.