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

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Issued Date

2015

Resource Type

Article

File Type

application/pdf

ISSN

13861425

DOI

10.1016/j.saa.2015.04.064

Other identifier(s)

2-s2.0-84929649968

Rights Holder(s)

Scopus

Bibliographic Citation

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. Vol 149, (2015), p.830-838

Suggested Citation

Wasukan N., Srisung S., Kuno M., Kulthong K., Maniratanachote R. Interaction evaluation of silver and dithizone complexes using DFT calculations and NMR analysis. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. Vol 149, (2015), p.830-838. doi:10.1016/j.saa.2015.04.064 Retrieved from: https://hdl.handle.net/20.500.14740/6047

Title

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

Author(s)

Wasukan N.
 Srisung S.
 Kuno M.
 Kulthong K.
 Maniratanachote R.

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.

Subject(s)

Binding energy
 Chelation
 Chemical reactions
 Density functional theory
 Ion exchange
 Ligands
 Metal ions
 Nuclear magnetic resonance
 Nuclear magnetic resonance spectroscopy
 Photochromism
 Silver
 Ultraviolet visible spectroscopy
 Antibacterial properties
 Colorimetric chemosensor
 Density-functional approach
 DFT
 Dithizone
 Interaction evaluations
 Interaction parameters
 Photochromic reactions
 Complexation
 Anion
 Dimethyl sulfoxide
 Dithizone
 Ligand
 Silver
 Solution and solubility
 Chemical structure
 Chemistry
 Infrared spectroscopy
 Nuclear magnetic resonance spectroscopy
 Quantum theory
 Solution and solubility
 Thermodynamics
 Ultraviolet spectrophotometry
 Anions
 Dimethyl Sulfoxide
 Dithizone
 Ligands
 Magnetic Resonance Spectroscopy
 Models, Molecular
 Quantum Theory
 Silver
 Solutions
 Spectrophotometry, Ultraviolet
 Spectroscopy, Fourier Transform Infrared
 Thermodynamics

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URI

https://hdl.handle.net/20.500.14740/6047

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Scopus: Year 1983-2021

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