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Title: Interaction evaluation of silver and dithizone complexes using DFT calculations and NMR analysis
Authors: Wasukan N.
Srisung S.
Kuno M.
Kulthong K.
Maniratanachote R.
Keywords: Binding energy
Chemical reactions
Density functional theory
Ion exchange
Metal ions
Nuclear magnetic resonance
Nuclear magnetic resonance spectroscopy
Ultraviolet visible spectroscopy
Antibacterial properties
Colorimetric chemosensor
Density-functional approach
Interaction evaluations
Interaction parameters
Photochromic reactions
dimethyl sulfoxide
solution and solubility
chemical structure
infrared spectroscopy
nuclear magnetic resonance spectroscopy
quantum theory
solution and solubility
ultraviolet spectrophotometry
Dimethyl Sulfoxide
Magnetic Resonance Spectroscopy
Models, Molecular
Quantum Theory
Spectrophotometry, Ultraviolet
Spectroscopy, Fourier Transform Infrared
Issue Date: 2015
Abstract: 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 1H 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. © 2015 Elsevier B.V. All rights reserved.
ISSN: 13861425
Appears in Collections:SCOPUS 1983-2021

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