: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Aqueous solution chemistry of alkyltin(IV) compounds for speciation studies in biological fluids and natural waters

Wastewater treatment is one of the vital solutions to the global water shortage and many related environmental problems. The present study aimed at biosynthesizing maghemite nanoparticles (γ-Fe2O3-NPs) using Penicillium expansum (K-w) for the purpose of wastewater treatment. The γ-Fe2O3-NPs resultant was characterized using fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), transmission electron microscope (TEM), dynamic light scattering (DLS), and X-ray photoelectron spectroscopy (XPS). The maghemite nanoparticles capacity to mediate decolorization and degradation of textile and tanning wastewater effluents was investigated. Results verified that the successful synthesis of spherical shaped Fe2O3-NPs of 15.0–66.0 nm size, with XRD peaks that match the cubic structure of the γ-Fe2O3. XPS analysis confirmed the presence of iron as Fe2O3. Decolorization and degradation analyses indicated that γ-Fe2O3-NPs are effective biocatalysts for dye degradation under dose- and time-dependent manner. The highest decolorization gain (89 %–90 %) occurred after 6.0–8.0 h of incubation at 1.0 mg mL-1 of γ-Fe2O3-NPs. Quality of the treated textile wastewater was improved, as indicated by the reduction in chemical oxygen demand (COD), total dissolved solids (TDS), and total suspended solids (TSS) by 86.8, 71.8, and 89.3 %, respectively. GC–MS results showed the complete disappearance or reduction of peaks, or peak areas in treated textile wastewater in comparison with the untreated samples. In addition, treatment of tanning wastewater with γ-Fe2O3-NPs has also resulted in decolorization, as well as reduction in COD, TDS, and TSS levels by 93.1, 40.5, and 95.9 %, respectively. The treated tanning wastewater showed low heavy metal levels, with removal percentages ranging from 66 %–98 % for Co, Cr, Pb, Ni, and Cd, indicating the high efficiency of γ-Fe2O3-NPs in improving treated wastewater quality.

An eco-friendly approach to textile and tannery wastewater treatment using maghemite nanoparticles (γ-Fe2O3-NPs) fabricated by Penicillium expansum strain (K-w)

Advances in decontamination of wastewater using biomass-basedcomposites: A critical review

Remediation of emerging environmental pollutants: A review based on advances in the uses of eco-friendly biofabricated nanomaterials.

Green synthesis of nanoparticles is an eco-friendly treatment technique. Bimetallic nano zero-valent Fe/Cu was successfully prepared by green synthesis by Ficus Benjamina leaves (FB-ZVI/Cu). The nanoscale FB-ZVI/Cu was characterized by scanning electron microscope, Fourier transform infrared spectroscopy, and dispersive X-ray spectroscopy. The characterization revealed that synthesis and presence of iron–copper nanoparticles and biomolecules which could help in capping the bimetallic nanoparticles. Subsequently, nanoscale zero-valent Fe/Cu particles were used to remove carbamazepine from the aqueous medium under varying experimental conditions, including pH, initial carbamazepine concentration, Fe/CuNPs dose, stirring rate, and contact time. The removal efficiency of carbamazepine reached 95% under the condition of dose 0.4 g L−1, time 20 min, and pH 5. The results were analyzed according to the Freundlich and Langmuir adsorption isotherms. The adsorption data are more appropriate by the Langmuir adsorption model (R2 = 0.998) with qmax = 26.15 mg g−1. Overall, FB-nZVFe/Cu is a promising green substance to remove carbamazepine from aqueous solutions. The effect of different operating parameters was investigated using linear regression analysis, they were found to account for more than 97% of the variables affecting the removal process.

/pdf/carbamazepine-removal-from-aqueous-solution-by-green-4i2aev97rl.pdf

Carbamazepine Removal from Aqueous Solution by Green Synthesis Zero-Valent Iron/Cu Nanoparticles with Ficus Benjamina Leaves’ Extract

Reduction of organic matter from municipal wastewater at low cost using green synthesis nano iron extracted from black tea: Artificial intelligence with regression analysis

New series of Ag, Cd(II), Ce(III), Co(II), Cr(III), Fe(III), Ni(II) and Pb(II) complexes with (E)-N-(4-(2- hydroxybenzylideneamino) phenylsulfonyl) {S.S} have been synthesized. These compounds have been characterized by different physico-chemical techniques like, melting point, elemental analysis, FT-IR, UV spectroscopy, 1H NMR spectroscopy, conductance measurements, magnetic susceptibility and mass spectral analysis. The metal ions concentrations have been determined using inductively coupled plasma mass spectrometry (ICP-MS). Spectroscopic studies suggest coordination most of complexes in a regular octahedral arrangement in 2L:1M molar ratio by two N azomethine and two OH phenolic from Schiff base {S.S} in the form of [ML2(H2O)2], M metal, L ligand {S.S}. Complexes have been screened for their antibacterial {Gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa)}, {Gram positive bacteria (Bacillus subtilis and Sterptococcus pneumoniae)} and antifungal (Aspergillus fumigates and Candida albicans) showing promising antimicrobial biological activity.

/pdf/synthesis-characterization-and-antimicrobial-activity-of-443qhquf10.pdf

Synthesis, Characterization and Antimicrobial Activity of Schiff Base ( E )- N -(4-(2-Hydroxybenzylideneamino) Phenylsulfonyl) Acetamide Metal Complexes

Organotin species in fish and bivalves samples collected from the Egyptian mediterranean coast of Alexandria, Egypt

Organotin compounds were measured in sediments of four different semi-closed areas of the Mediterranean coast of Alexandria: the Eastern Harbour, Western Harbour, El-Max Bay, and Abu-Qir Bay. Due to the commercial trade activity inside the Western Harbour, in addition to the effect of wastes discharged from El Noubaria canal, it shows the highest concentrations of total tin (6.34 μg g−1 dry weight), dibutyl tin (1.63 μg g−1 wet weight), tributyl tin (0.33 μg g−1 wet weight) and diphenyl tin (1.06 μg g−1 wet weight) compared with other locations. The concentrations of TBT species showed the highest contents compared with DBT and DPhT compounds in all sampling areas. This trend might be due to the worldwide use of TBT not only as biocides in antifouling paints but also as preserving agents for wood, fungicides in agricultural activities, and heat and UV stabilizers of PVC, which results in a direct release of TBT into the water body, accumulation in aquatic fauna. There is also precipitation into sediments ...

Rabie S. Farag

Papers

Carbamazepine Removal from Aqueous Solution by Green Synthesis Zero-Valent Iron/Cu Nanoparticles with Ficus Benjamina Leaves’ Extract

Reduction of organic matter from municipal wastewater at low cost using green synthesis nano iron extracted from black tea: Artificial intelligence with regression analysis

Synthesis, Characterization and Antimicrobial Activity of Schiff Base ( E )- N -(4-(2-Hydroxybenzylideneamino) Phenylsulfonyl) Acetamide Metal Complexes

Organotin species in fish and bivalves samples collected from the Egyptian mediterranean coast of Alexandria, Egypt

Speciation of organotin compounds in sediments of semi-closed areas along the Mediterranean coast of Alexandria