Quasi-classical trajectory and direct-dynamics CVT study on the initiation steps of methanol combustion

Direct-dynamics canonical variational transition-state theory (CVT) and quasi-classical trajectory (QCT) calculations have been performed to study the dynamics of the initiation steps in the methanol combustion at high oxygen concentration. The initiation steps in combustion of methanol is hydrogen abstraction from carbon or oxygen in methanol to produce hydroxymethyl radical (CH₂OH) or methoxy radical (CH₃O), respectively, and hydroperoxyl radical (HO₂). A new analytical potential energy function driven from our DFT calculations is constructed to study the dynamics of the title reactions. Reactive cross sections and reaction probabilities at various relative translational energies and initial vibrational and rotational reactant excitation were obtained to calculate the rate constants. The calculated rate constants from CVT and QCT calculations are compared.     

A mild and clean Baeyer–Villiger oxidation of ketones using sodium peroxydisulfate as oxidant catalyzed by silica-supported aluminum chloride

Sodium peroxydisulfate was used as the oxidant for Baeyer?CVilliger oxidation of a variety of cyclic and acyclic ketones at room temperature in the presence of Silica-supported aluminum chloride (silica-AlCl₃) as catalyst. The catalyst was prepared by a simple procedure, which exhibited high catalytic activity for the Baeyer?CVilliger oxidation of ketones using environmental friendly sodium peroxydisulfate as oxidizing agent.     

Enhancing the selectivity of an iron binding hydrogel

Iron overload is a critical clinical condition that can be controlled by diet and the use of iron-specific chelating agents. An effective oral formulation of an iron chelator should be nontoxic and selective toward iron while maintaining high affinity for iron. In this study, hydrogels containing 2,3 dihydroxybenzoic acid (2,3 DHBA), a portion of the metal chelating domain of enterobactin, were synthesized as a potential non-absorbed chelator for iron in the gastrointestinal tract. A series of polymeric chelators with various hydrogel:DHBA ratios were prepared. The iron-binding properties of the hydrogels were found to depend on the concentration of 2,3 DHBA groups on polymer chains. A 0.005 ratio of PAAm:DHBA was found to have an optimum affinity (log K = 27.01), selectivity, and high binding capacity for Fe(III).     

An improved method for ranking alternatives in multiple criteria decision analysis

Scoring rules are an important disputable subject in data envelopment analysis (DEA). Various organizations use voting systems whose main object is to rank alternatives. In these methods, the ranks of alternatives are obtained by their associated weights. The method for determining the ranks of alternatives by their weights is an important issue. This problem has been the subject at hand of some authors. We suggest a three-stage method for the ranking of alternatives. In the first stage, the rank position of each alternative is computed based on the best and worst weights in the optimistic and pessimistic cases, respectively. The vector of weights obtained in the first stage is not a singleton. Hence, to deal with this problem, a secondary goal is used in the second stage. In the third stage of our method, the ranks of the alternatives approach the optimistic or pessimistic case. It is mentionable that the model proposed in the third stage is a multi-criteria decision making (MCDM) model and there are several methods for solving it; we use the weighted sum method in this paper. The model is solved by mixed integer programming. Also, we obtain an interval for the rank of each alternative. We present two models on the basis of the average of ranks in the optimistic and pessimistic cases. The aim of these models is to compute the rank by common weights.     

Three-Component Reaction for an Efficient Synthesis of Stable Phosphorus Ylides Using Mercapto Compounds

Stabilized phosphorus ylides were obtained from the three-component reaction between dialkyl acetylenedicarboxylate and sulfur compounds such as pyridine-2-thione, 2-furylmethanethiol, ethanedithioamide, and N-phenyl-1,2,4-triazole-3-thiol in the presence of triphenylphosphine in excellent yields.     

Novel and facile methods for the synthesis of DTPA-mono-amide: a new completely revised strategy in radiopharmaceutical chemistry

DTPA is a very strong metal chelator widely utilized in radiopharmaceutical chemistry for conjugation of chemicals which do not have enough potency for direct metalo-labeling and also to manage toxic radioactive materials such as plutonium, americium, and curium. It is difficult to conjugate DTPA to an amine group in a singular direction and such reactions usually also coincidently produce a mixture of DTPA-bis-amides and DTPA-mono-amide resulting in considerable insufficiencies/difficulties in synthesis and especially yield/separation procedures. In this paper, novel methods for the exclusive synthesis of DTPA-mono-amide have been established which extensively reduce the difficulties otherwise encountered and increase the reaction’s yield considering the green chemistry approaches. This is expected to be of interest to radiopharmaceutical researchers interested in the DTPA (Radio)-metallic-conjugate. Overall, this paper provides a framework to achieve a higher degree of propriety from DTPA as a chelator to conjugate to the chemical compounds.     

A Krein quantization approach to Klein paradox

In this paper we first introduce the famous Klein tization approach and taking the negative modes into account densities could be achieved without confronting any paradox. paradox. Afterwards by proposing the Krein quan- , we will show that the expected and exact current     

Carbon nanotube reinforced hollow fiber solid/liquid phase microextraction: A novel extraction technique for the measurement of caffeic acid in Echinacea purpurea herbal extracts combined with high-performance liquid chromatography

A new design of hollow fiber solid–liquid phase microextraction (HF-SLPME) was developed for the determination of caffeic acid in medicinal plants samples as Echinacea purpure. The membrane extraction with sorbent interface used in this research is a three-phase supported liquid membrane consisting of an aqueous (donor phase), organic solvent/nano sorbent (membrane) and aqueous (acceptor phase) system operated in direct immersion sampling mode. The multi-walled carbon nanotube dispersed in the organic solvent is held in the pores of a porous membrane supported by capillary forces and sonification. It is in contact with two aqueous phases: the donor phase, which is the aqueous sample, and the acceptor phase, usually an aqueous buffer. All microextraction experiments were supported using an Accurel Q3/2 polypropylene hollow fiber membrane (600 μm I.D., 200 μm wall thicknesses, and 0.2 μm pore size). The experimental setup is very simple and highly affordable. The hollow fiber is disposable, so single use of the fiber reduces the risk of cross-contamination and carry-over problems. The proposed method allows the very effective and enriched recuperation of an acidic analyte into one single extract. In order to obtain high enrichment and extraction efficiency of the analyte using this novel technique, the main parameters were optimized. Under the optimized extraction conditions, the method showed good linearity (0.0001–50 μg/L), repeatability, low limits of detection (0.00005 μg/L) and excellent enrichment (EF = 2108).