Crystal structure and DFT study of a zinc xanthate complex

Area of Science:

• Coordination Chemistry
• Materials Science
• Crystallography

Background:

• The synthesis and structural characterization of metal-organic complexes are crucial for developing new materials.
• Zinc(II) complexes with xanthate ligands have shown diverse applications, necessitating further structural investigation.
• Understanding molecular interactions and electronic properties is key to designing functional materials.

Purpose of the Study:

• To elucidate the crystal structure of bis-(2-methoxy-ethyl xanthato)(N,N,N',N'-tetra-methyl-ethylenediamine)zinc(II) acetone hemisolvate.
• To investigate the molecular and supramolecular architecture of the synthesized zinc(II) complex.
• To evaluate the electronic properties and potential optoelectronic applications of the compound.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Density Functional Theory (DFT) calculations at the B3LYP/6-311 G(d,p) level were used for molecular optimization.
• Analysis of intermolecular interactions, including hydrogen bonding, and molecular electrostatic potential (MEP) were performed.

Main Results:

• The crystal structure reveals a zinc(II) ion coordinated by two N atoms of the amine ligand and two S atoms of the xanthate ligands.
• The molecular structure exhibits intramolecular C-H⋯O and C-H⋯S interactions, forming a 3D supramolecular architecture through intermolecular hydrogen bonds.
• The calculated smallest HOMO-LUMO energy gap of 3.19 eV suggests potential suitability for optoelectronic applications.

Conclusions:

• The detailed structural analysis provides insights into the coordination environment and intermolecular forces within the crystal.
• The electronic properties, particularly the HOMO-LUMO gap, indicate that this zinc(II) complex could be a candidate for optoelectronic devices.
• Further research into the functional properties of this complex is warranted based on its structural and electronic characteristics.