SYNTHESIS, MOLECULAR STRUCTURE AND SPECTROSCOPIC AND COMPUTATIONAL STUDIES ON 4-(2-(2-(2-FORMYLPHENOXY)ETHOXY)ETHOXY)PHTHALONITRILE AS A FUNCTIONALIZED PHTHALONITRILE

This work presents the synthesis and characterization of a novel compound, 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxylphthalonitrile as the aldehyde functional group substituted as a phthalonitrile derivative. The spectroscopic properties of the compound were examined through Fourier-transform infrared spectroscopy, Proton nuclear magnetic resonance, Carbon nuclear magnetic resonance, Ultraviolet-visible spectroscopy, Mass spectrometry and elemental analyses. The molecular structure of the compound was also confirmed using X-ray single-crystal data with a theoretical comparative approach

Efficacy of microbial fuel cells for sensing of cocaine metabolites in urine-based wastewater

Detection and partial degradation of the cocaine metabolite benzoylecgonine in synthetic and real human urine is accomplished using single-chamber air-cathode microbial fuel cells. Microbial fuel cells generate voltage in the range of 0.2-0.26 V using synthetic urine or real human urine obtained from both cocaine users and drug-free individuals. Concentrations of benzoylecgonine up to 1000 ng/mL are treated in the fuel cells, and electricity generation is decreased with respect to increasing concentrations of benzoylecgonine. Power density, current density, chemical oxygen demand removal and total carbohydrate removal data confirm that, in comparison to the synthetic urine, fuel cell performance decreases using benzoylecgonine-containing human urine as the medium. In the fuel cells, benzoylecgonine levels decrease by 14% in 24 h of incubation, as determined by mass spectrometry results. According to the computational chemistry analysis, cation form 2 of the benzoylecgonine might limit transfer of electrons from the microorganisms to anode. In conclusion, microbial fuel cell technology is shown to exhibit a potential for use as biosensors for detection and quantification of cocaine metabolite benzoylecgonine in real human urine

Sensitive detection of iron (II) sulfate with a novel reagent using spectrophotometry

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) waspurified by columnchromatography, and its chemical structurewas 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 waterwas prepared. The absorption spectra of Catal's reagent (0.816mM) showed three peaks between 185 nm-700 nmofwavelength. However, after the reactionwith 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 (lambda max= 304 nm). The following concentrations of iron (II) sulfate heptahydratewas examined using developed protocol and the reagent, and the concentrationswere measured spectrophotometrically at 304 nm, 0.2-1mg 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. (c) 2020 Elsevier B.V. All rights reserved

Dataset on Catal's reagent: Sensitive detection of iron (II) sulfate using spectrophotometry

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 (010 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

Synthesis, electrochemical/photophysical properties and computational investigation of 3,5-dialkyl BODIPY fluorophores

A series of 3,5 dimethyl and diethyl BODIPY with different substitutions at meso position are synthesized and characterized. Photophysical and electrochemical features of the 3,5 dialkyl BODIPY fluorophores are investigated using experimental and computational approaches. All fluorophores display absorption maxima around at 510 nm and emission maxima around at 520 nm which correspound to very narrow Stokes shift. Among the fluorophores, 3,5,8 alkylated BODIPYs are found to have high fluorescence quantum yield (1.00-0.93). 4-Bromophenyl group at meso position decreases fluorescence quantum yield of the dye while it increases with 4-methoxyphenyl group at meso position. The HOMO-LUMO energies of synthesized fluorophore compounds were calculated by B3LYP/6-31G(d, p) and B3LYP/6-311+ G(d, p) levels in chloroform phase. Electron donating and accepting groups show increasing and decreasing effect on the band gaps of the fluorophores respectively

Chemical and molecular characterization of metabolites from Flavobacterium sp.

In this study, a Flavobacterium sp. is isolated from natural spring, and identified using molecular techniques. Extracellular and intracellular secondary metabolites are identified using solid phase microextraction gas chromatography-mass spectrometry and ultra performance liquid chromatography. Cytotoxic activity of the extracellular compounds produced by the Flavobacterium sp. and quercetin as the standard are measured using ECV304 human endothelial cells in vitro. Our results show that Flavobacterim sp. isolate has the highest percentage of similarity with Flavobacterium cheonhonense strain ARSA-15 (99%). Quercetin is detected as the major extracellular compound produced by the Flavobacterium sp. Methanol extract of Flavobacterium sp. resulted in a higher cell viability results when compared to DMSO extracts. Computational chemistry approach was used and it has been found that polar solvent (methanol) contributed to higher antioxidant activity. In conclusion, Flavobacterium sp. can be used to produce quercetin for industrial purposes