RESUMO
Catal's reagent is characterized by spectroscopic methods such as fourier-transform infrared spectroscopy (FT-IR), nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), ultraviolet (UV)-visible spectrophotometry. Effects of different solvents such as methanol and ethanol on absorption spectrum of 1-(Dodecylthio)anthracene-9,10-dione (3) were present. Detection range of iron (II) sulfate using Catal's reagent was analyzed. Synthesis of 1-(Dodecylthio)anthracene-9,10-dione (3) was explained, and absorbances of various concentrations of iron (II) sulfate (0- 10 mg mL-1) were measured. The possible detection mechanism was also explained. The dataset is useful to improve the detection of iron (II) sulfate in various application fields such as environmental, agricultural, sensor, food, textile and cement industries. The study refers to: F. Ozkok, Y.M. Sahin, V. Enisoglu-Atalay, K. Asgarova, N. Onul, T. Catal, Sensitive Detection of Iron (II) Sulfate with a Novel Reagent using Spectrophotometry, Spectchim. Acta. A, 240 (2020), 118631. https://doi.org/10.1016/j.saa.2020.118631.
RESUMO
In this study, a novel reagent was developed for sensitive detection of iron (II) sulfate, spectrophotometrically. A novel thio-anthraquinone derivative, 1-(Dodecylthio)anthracene-9,10-dione (3), was synthesized from the chemical reaction of 1-Chloroanthraquinone (1) and 1-Dodecanethiol (2) by an original reaction method and was used in the preparation of the novel reagent called Catal's reagent. A synthesized thio-anthraquinone analogue (3) was purified by column chromatography, and its chemical structure was characterized by spectroscopic methods such as Fourier-transform infrared spectroscopy (FT-IR), nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and ultraviolet (UV)-visible spectrophotometry. The chemical and molecular structure of the developed thio-antraquinone derivative (3) was illuminated using computational methods with the GaussView5 and Gaussian09 programs. Various solvents including ethanol, methanol, and acetonitrile were examined in the preparation of the reagent. A concentration range from 0.2 mg mL-1 up to 10 mg mL-1 of iron (II) sulfate heptahydrate solution in distilled water was prepared. The absorption spectra of Catal's reagent (0.816 mM) showed three peaks between 185 nm-700 nm of wavelength. However, after the reaction with H2O2 and the 30 mM trisodium citrate dihydrate mixture in the presence of an iron sulfate (II) solution, a single peak was observed, producing a stable and reddish/brownish homogenous solution (λ max = 304 nm). The following concentrations of iron (II) sulfate heptahydrate was examined using developed protocol and the reagent, and the concentrations were measured spectrophotometrically at 304 nm, 0.2-1 mg mL-1. Absorbances of reaction mixtures of iron (II) sulfate remained stable up to 48 h. The results indicated that the novel Catal's reagent can be used for sensitive spectrophotometric detection of iron (II) sulfate in aqueous solutions.
RESUMO
A new anthraquinone [1-(2-Aminoethyl)piperazinyl-9,10-dioxo-anthraquinone] derivative was synthesized and characterized by density functional theory (DFT) calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title molecule was determined by DFT B3LYP method with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized structure of the investigated molecule were calculated and compared with the experimental vibrational spectra. The vibrational assignment of the molecule was done using the potential energy distribution analysis. The molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were also calculated. The antibacterial activities of the new anthraquinone derivative against Gram-positive and Gram-negative bacteria were determined, and it was shown that the highest effectiveness was against Staphylococcus aureus and S. epidermidis while no activity was against Gram-negative bacteria. Moreover, the antimycotic activity of the title compound was examined and the cytotoxicity of anthraquinone derivate was determined. In order to find the possible inhibitory activity of the title compound, molecular docking of the molecule was carried out against DNA. The results indicated that the mentioned compound has a good binding affinity to interact with the DC3, DG4, DA5, DC21 and DC23 residues of DNA via the intermolecular hydrogen bonds. [Formula: see text] Communicated by Ramaswamy H. Sarma.
