Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of
silver effects for human and environment such as the symptoms of
Argyria and the release of
silver to the environment. Therefore, the detection of
silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of
ligand interactions with
metal ion, leading to the change of signals for the naked-eyes which is very useful method to this application.
Dithizone ligand is considered as one of the effective chelating
reagents for
metal ions due to its high selectivity and sensitivity of a photochromic reaction for
silver as well as the linear backbone of
dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of
dithizone with
silver using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of
silver-
dithizone complexes was supported by UV-Vis spectroscopy, FT-IR spectrum that were simulated by using B3LYP/6-31G(d,p) and (1)H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between
hydrogen of
dithizone and
silver atom with minimized binding energies of
silver-
dithizone interaction. Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.