title: Interaction evaluation of silver and dithizone complexes using DFT calculations and NMR analysis.
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 (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.
authors.affiliation: National Nanotechnology Center, National Science and Technology Development Agency (NSTDA), 111 Thailand Science Park, Khlong Luang, Pathum Thani 12120, Thailand; Department of Chemistry, Faculty of Science, Srinakharinwirot University, Sukhumwit 23, Wattana District, Bangkok 10110, Thailand.
authors.forename: Nootcharin
authors.initials: N
authors.lastname: Wasukan
authors.affiliation: Department of Chemistry, Faculty of Science, Srinakharinwirot University, Sukhumwit 23, Wattana District, Bangkok 10110, Thailand. Electronic address: sujittras@g.swu.ac.th.
authors.forename: Sujittra
authors.initials: S
authors.lastname: Srisung
authors.affiliation: Department of Chemistry, Faculty of Science, Srinakharinwirot University, Sukhumwit 23, Wattana District, Bangkok 10110, Thailand.
authors.forename: Mayuso
authors.initials: M
authors.lastname: Kuno
authors.affiliation: National Nanotechnology Center, National Science and Technology Development Agency (NSTDA), 111 Thailand Science Park, Khlong Luang, Pathum Thani 12120, Thailand.
authors.forename: Kornphimol
authors.initials: K
authors.lastname: Kulthong
authors.affiliation: National Nanotechnology Center, National Science and Technology Development Agency (NSTDA), 111 Thailand Science Park, Khlong Luang, Pathum Thani 12120, Thailand.
authors.forename: Rawiwan
authors.initials: R
authors.lastname: Maniratanachote
mesh_terms: D000838:Anions; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D004230:Dithizone / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: D000838:Anions; D008024:Ligands; D012996:Solutions; D012834:Silver; D004230:Dithizone; D004121:Dimethyl Sulfoxide
keywords: DFT; Dithizone; Ion exchange; NMR; Silver