Interaction evaluation of silver and dithizone complexes using DFT calculations and NMR analysis

Area of Science:

• Computational Chemistry
• Environmental Science
• Analytical Chemistry

Background:

• Silver's antibacterial properties are widely used, but its environmental release and human health risks (e.g., Argyria) necessitate effective detection methods.
• Colorimetric chemosensors offer a visual detection method for metal ions, with dithizone identified as a selective and sensitive ligand for silver detection.

Purpose of the Study:

• To investigate the conformational and interaction dynamics between dithizone and silver using computational modeling.
• To determine the binding energies and optimize the geometry of silver-dithizone complexes.
• To support computational findings with experimental spectroscopic data for accurate silver detection strategies.

Main Methods:

• Density Functional Theory (DFT) calculations, specifically the B3LYP method with 6-31G(d,p) and 6-311+G(2d,p) basis sets, were employed.
• Calculations included geometry optimization, frequency analysis, and binding energy determination for silver-dithizone complexes.
• Simulations of UV-Vis spectroscopy, FT-IR, and 1H NMR spectra were performed and compared with experimental data.

Main Results:

• The study revealed an ion exchange interaction between the hydrogen of dithizone and the silver atom.
• Minimized binding energies indicate a stable interaction between silver and dithizone.
• Computational simulations of spectroscopic data closely matched experimental observations, validating the interaction model.

Conclusions:

• The computational analysis provides valuable insights into the silver-dithizone complex interaction mechanism.
• These findings can guide the development of more effective computer-aided simulations for environmental silver detection.
• Understanding these interactions is key for designing advanced colorimetric chemosensors for silver.