Effect of CO2 on the As2O3 adsorption over carbonaceous surface: Experiment and quantum chemistry study
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The chemistry of the reaction between DNA and pNPH has been investigated by isolation and analysis of the chromogen. The perchlorate of the cationic chromo-gen was prepared from the reineckate by anion exchange chromatography, and samples from both DNA-pNPH and furfuryl alcohol-pNPH reaction mixtures were found to have identical i.r. and p.m.r. spectra. The data obtained from the p.m.r. spectra were consistent with a reaction scheme involving formation of a pyridazinium cation which subsequently yields the chromophore on treatment with alkali.
Biocatalysis
Quantum Chemistry
Perchlorate
Furfuryl alcohol
Cationic polymerization
Chromophore
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The arsenic-removing capacity of some low-cost materials was tested by passing aqueous arsenic solutions (16 and 57 ppb) of pH 7 through materials packed in plastic buckets. It was found that the initial concentration of arsenic solutions and their retention time in adsorbents greatly affected the removal of arsenic from the aqueous solution. Maximum arsenic removal was observed when the packed materials were exposed to 16 ppb of arsenic solution. With 57 ppb of arsenic solution, arsenic removal was reduced on that of 16 ppb; however, the reduced arsenic concentration was close to the recommendations of the World Health Organization drinking water quality guidelines.
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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by slow evaporation technique. The molecular structure analysis was performed by single crystal X-ray analysis and theoretical calculations using a semi-empirical quantum chemical method and DFT/B3LYP methods with a LANL2DZ as basis set.
Quantum Chemistry
Biocatalysis
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The additions of chlorine to the 2,4,6-trichloro-5,6-dimethyl- (7a) and 2,4,6-trichloro-6-methyl- (7b) cyclohexa-2,4-dienones to give pentachlorocyclohexenones (8)-(11) are described. The stereochemistry of some of these additions has been determined from structural studies of the chlorination products of the 2,4-dibromophenols (12). X-Ray crystal structure determinations are reported for compounds (11b), (18), (20) and (23).
Biocatalysis
Quantum Chemistry
Chlorine atom
Crystal (programming language)
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The mechanism of the reaction CH+O 3→HCO+O 2 has been studied by using ab initio MO method. The geometries of reactants, transition state, intermediate and products have been optimized with HF/6 31++G ** basis set, which were verified by frequency analysis. The single point calculation of the species have been performed by Mфller Plesset Perturbation theory up to 4th order. The zero point energies are also corrected, the results show that the reaction molecules combine with each other firstly to form an cyclic intermediate(HCO 3), furthermore, the intermediate property is eletrophilic addition.Followed by decomposition of the intermediate to give HCO and O 2,the reaction is strong exothermic reaction.
Exothermic reaction
Quantum Chemistry
Reaction coordinate
Quantum chemical
Transition state
Reaction intermediate
Transition state theory
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Arsenic (V) is separated from arsenic (III) by coprecipitation with MgNH4PO4·6H2O at pH 9.0. The precipitate is dissolved in H2SO4 (1 + 5) and HCl(1 + 1) and analyzed for arsenic by silver diethyldithiocarbamate spectrophotometric method. The amount of arsenic (V) is calculated by subtracting arsenic (V) from the total arsenic determined on a separate portion of sample. Large amounts of iron (III) and manganese (II) interfered with the determination of arsenic (V). The oxidation number of arsenic in some typical samples was found to be five.
Coprecipitation
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The mechanism of the rearrangement reaction of singletdibromovinylidene has been studied using AM1 method of quantum chemistry. The result shows that the transition state of the rearrangement reaction is a three-member ring structure. According to the results of AM1, the thermodynamic and kinetic properties of the rearrangement reaction have been calculated
Quantum Chemistry
Quantum chemical
Transition state
Rearrangement reaction
Cope rearrangement
Reaction coordinate
Concerted reaction
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Abstract The effect of arsenite [arsenic(III)], arsenate [arsenic(V)] and dimethylarsinic acid (DMA) on the growth of radish and the concentration of arsenic compounds in the roots and leaves of radish were investigated. Radish was grown in pots on Luvisols individually amended with arsenic concentrations of 20 mg kg −1 in the form of arsenic(III), arsenic(V), and DMA. In untreated soil, arsenate was the dominant arsenic compound; arsenite and DMA were also present. Arsenic(III) added to the soil was oxidized to arsenic(V), so that no differences between arsenic(III) and arsenic(V) soil treatments were observed. On DMA treatment, this compound remained in soil in high concentration in soluble and plant‐available states, and the sum of arsenic(III), arsenic(V) and methylarsonic acid (MA) reached only 30% of water‐extractable arsenic content. A low portion of soil arsenic added as DMA was immobilized, via adsorption, compared with inorganic compounds. Arsenic(III) was the dominant compound in radish roots planted in the untreated soil, whereas in leaves most of the arsenic present was arsenic(V). DMA was also detected in both plant tissues. A similar distribution of arsenic compounds was also found on arsenic(III) and arsenic(V) treatments. On DMA treatment, this compound showed high stability and the DMA concentration exceeded the sum of the remaining arsenic compounds [arsenic(III), arsenic(V) and MA] in both roots and leaves of radish. Copyright © 2002 John Wiley & Sons, Ltd.
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This study was carried out to determine the accumulation rate of arsenic by Blyxxa malayana and also to assess the potential of this plant as bio-indicator. The Blyxxa malayana was transplanted in different arsenic concentrations solution ; no arsenic contains 0.2 ppm arsenic, 0.6 ppm arsenic and 1.2 ppm arsenic. The concentration of arsenic in Blyxxa malayana, soil sample and water sample was analyzed every 2 weeks for 8 weeks using Voltammetry (757 VA Computrace). The results indicated that there are relationships between the amount of arsenic accumulated by Blyxxa malayana to the arsenic soil concentration and arsenic solution concentration. There are increasing in amount of arsenic accumulated in Blyxxa malayana due to the increasing arsenic soil and arsenic solution concentration. Overall, Blyxxa malayana was a plant with potential arsenic accumulator properties and it can be applied as bio-indicator for the arsenic contaminated condition.
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