A new pyrazolotriazole derivative, namely, 1-acetyl-6-methyl-1H-pyrazolo 3,2-c1,2,4triazole (APT) was synthesized. The corrosion inhibition performance of APT on carbon steel in 1 M hydrochloric acid ...solution was investigated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) methods. The results showed that the inhibition efficiency of APT increases with concentration and attains its maximum of 93% at 10−3 M. The potentiodynamic polarization study suggests that APT acts as mixed type inhibitor. The EIS studies show that APT produces a covering layer at the metal/electrolyte interface. The adsorption of this compound on steel surfaces followed a Langmuir adsorption isotherm. DFT calculations at the B3LYP level of theory and the analyses of frontier orbitals allow the determination of the active adsorbed sites of APT on the metal surface, and molecular dynamics simulations further illustrate the most reasonable adsorption configuration.
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•Synthesis of a new 1-acetyl-6-methyl-1H-pyrazolo 3,2-c1,2,4triazole derivative (APT).•3D structure is elucidate using XRD and confirmed by DFT calculations.•APT corrosion inhibition on carbon steel in 1 M HCl solution is investigated.•The inhibition efficiency of APT increases with concentration.•MD simulations suggest the parallel adsorption model of APT on iron substrate.
The aim of this paper is to investigate the photocatalytic properties and chemical durability of the CaO-B2O3-V2O5 glasses system. The latter were synthesized by the melt-quenching technique. The ...amorphous nature of the prepared borovanadate glasses has been confirmed with X-ray diffraction. The chemical durability measured from their weights before and after immersion in deionized water and hydrochloric acid indicated that replacing V2O5 with B2O3 improved the chemical durability. The observed increases in chemical durability might be explained by the increase in the glass transition temperature, due to stronger bonding in the structural network. The photocatalytic performance was assessed by the degradation of methylene blue (MB) dye under irradiation, and the evolution of dye degradation was analyzed by UV-visible spectrometry. The vanadium content in the glass, the amount of catalyst, and the initial dye concentration showed a variable effect on the degradation of the MB dye. The photodegradation of methylene blue by the photocatalysts was found to follow pseudo-first-order rate kinetics. The photocatalytic activity for all the prepared photocatalysts showed a higher degradation performance, and the results indicated that 40 CaO-30 B2O3-30 V2O5 has the highest removal efficiency of about 99% in 180 min.
In the title compound, C
18
H
26
BrNO, the dihydroindolone unit is slightly twisted. The
n
-decyl chains are fully extended and intercalate to form hydrophobic regions. The polar head groups are ...associated through C–H···O hydrogen bonds and C–Br···π(ring) interactions.
Graphic Abstract
In this study, we efficiently synthesized 5-bromo-1-decylindolin-2-one without isolation of the intermediate hydrazone by the Wolff–Kishner reduction of 2-(5-bromo-1-decyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile with hydrazine hydrate.
In the title molecule, C
13
H
16
N
4
O
3
, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intramolecular C—H...O and C—H...π(ring) ...interactions. In the crystal, layers parallel to (101) are generated by O—H...N, N—H...O and N—H...N hydrogen bonds. The layers are connected by inversion-related pairs of C—H...O hydrogen bonds. The experimental molecular structure is close to the gas-phase geometry-optimized structure calculated by DFT methods. Hirshfeld surface analysis indicates that the most important interaction involving hydrogen in the title compound is the H...H contact. The contribution of the H...O, H...N, and H...H contacts are 13.6, 16.1, and 54.6%, respectively.
New calcium borovanadate glass containing manganese ions within the system x Mn2O3-(30-x) V2O5-50 B2O3-20 CaO has been elaborated* in this work using melt quench process. The primary objective of ...this research is to examine the influence of introducing Mn2O3 upon the various properties of the elaborated glass specimens including physical, thermal, structural, optical and magnetic properties. X-ray diffraction indicated that the samples prepared were amorphous. The variation in density and molar volume revealed that the structure of the glass matrix cross-links and becomes more compact with increasing Mn2O3 content, which is confirmed when the glass transition temperature is increased. Furthermore, in order to check the group constitution of our glasses, a structural study was carried out using infrared (FTIR) and Raman spectroscopy. The optical characteristics of our vitreous materials were analyzed by UV solid, and the results of the band gap energy and refractive index values revealed an enhancement of non-bridging oxygen atoms (NBOs) with rising Mn2O3 concentration, also suggests that manganese acts as a structure modifier. The low Urbach energy values are an indication that the structure of our glasses is stable and uniform. The magnetic investigation highlighted the presence of the predominant antiferromagnetic order in the glass samples studied, which becomes stronger with the incorporation of more manganese ions into the structure.
•Synthesis of new borovanadate glasses inside the system Mn2O3–V2O5–B2O3–CaO.•Structural and physical-chemical characterization has been carried out.•The optical parameters including band gap energy, Urbach energy and refractive index are determined.•The antiferromagnetic behavior is reported below TN for each glass studied.
The aim of this paper is to investigate the photocatalytic properties and chemical durability of the CaO-Bsub.2Osub.3-Vsub.2Osub.5 glasses system. The latter were synthesized by the melt-quenching ...technique. The amorphous nature of the prepared borovanadate glasses has been confirmed with X-ray diffraction. The chemical durability measured from their weights before and after immersion in deionized water and hydrochloric acid indicated that replacing Vsub.2Osub.5 with Bsub.2Osub.3 improved the chemical durability. The observed increases in chemical durability might be explained by the increase in the glass transition temperature, due to stronger bonding in the structural network. The photocatalytic performance was assessed by the degradation of methylene blue (MB) dye under irradiation, and the evolution of dye degradation was analyzed by UV-visible spectrometry. The vanadium content in the glass, the amount of catalyst, and the initial dye concentration showed a variable effect on the degradation of the MB dye. The photodegradation of methylene blue by the photocatalysts was found to follow pseudo-first-order rate kinetics. The photocatalytic activity for all the prepared photocatalysts showed a higher degradation performance, and the results indicated that 40 CaO-30 Bsub.2Osub.3-30 Vsub.2Osub.5 has the highest removal efficiency of about 99% in 180 min.
In this study, a chemical precipitation approach was adopted to produce a photocatalyst based on bismuth tungstate Bi
WO
for enhanced and environmentally friendly organic pollutant degradation. ...Various tools such as X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), optical spectroscopy and X-ray photoelectron spectroscopy, were employed to assess the structural and morphological properties. Hence, the XRD profiles showed a well crystallized Bi
WO
orthorhombic phase. The photocatalytic performance of the resulting photocatalyst was assessed by the decomposition of Rhodamine B (RhB) and methyl orange (MO) with a decomposition efficiency of 97 and 92%, along with the highest chemical oxygen demand of 82 and 79% during 120 min of illumination, respectively. The principal novelty of the present work is to focus on the changes in the crystalline structure, the morphology, and the optical and the photoelectrochemical characteristics of the Bi
WO
, by tuning the annealing temperature of the designed photocatalyst. Such physicochemical property changes in the as-prepared photocatalyst will affect in turn its photocatalytic activity toward the organic pollutant decomposition. The photocatalytic mechanism was elaborated based on electrochemical impedance spectroscopy, photocurrent analysis, photoluminescence spectroscopy, and radical trapping measurements. The overall data indicate that the superoxide O
and holes h
are the principal species responsible for the pollutant photodegradation.
In this study, a chemical precipitation approach was adopted to produce a photocatalyst based on bismuth tungstate Bisub.2WOsub.6 for enhanced and environmentally friendly organic pollutant ...degradation. Various tools such as X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), optical spectroscopy and X-ray photoelectron spectroscopy, were employed to assess the structural and morphological properties. Hence, the XRD profiles showed a well crystallized Bisub.2WOsub.6 orthorhombic phase. The photocatalytic performance of the resulting photocatalyst was assessed by the decomposition of Rhodamine B (RhB) and methyl orange (MO) with a decomposition efficiency of 97 and 92%, along with the highest chemical oxygen demand of 82 and 79% during 120 min of illumination, respectively. The principal novelty of the present work is to focus on the changes in the crystalline structure, the morphology, and the optical and the photoelectrochemical characteristics of the Bisub.2WOsub.6, by tuning the annealing temperature of the designed photocatalyst. Such physicochemical property changes in the as-prepared photocatalyst will affect in turn its photocatalytic activity toward the organic pollutant decomposition. The photocatalytic mechanism was elaborated based on electrochemical impedance spectroscopy, photocurrent analysis, photoluminescence spectroscopy, and radical trapping measurements. The overall data indicate that the superoxide Osub.2 sup.•− and holes hsup.+ are the principal species responsible for the pollutant photodegradation.
The current work reports the synthesis of two new triazolopyrimidine derivatives from 3-aminotriazole and ethyl 3-phenylglycidate. The two new compounds were characterized using IR spectra, UV–vis ...spectra, NMR (1H and 13C), thermal analyses (TGA and DTA) and finally the structure of one was confirmed by X-ray diffraction studies. Quantum chemical calculations were also conducted to corroborate experimental findings.
•Two new triazolopyrimidine derivatives have been synthesized and characterized.•The compounds are thermostable based on the TGA/DTA results.•The major intramolecular interactions in compound II is the H⋯N hydrogen bond.
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