Photocatalytic oxidation of primary and secondary benzylic alcohols to carbonyl compounds catalyzed by H3PW12O40/SiO2 under an O2 atmosphere

An efficient, selective and green procedure for the photocatalytic oxidation of primary and secondary benzylic alcohols to the corresponding aldehydes and ketones has been achieved using silica-encapsulated H₃PW₁₂O₄₀ as a recyclable heterogeneous photocatalyst in acetonitrile under oxygen gas as the sole reoxidant of the catalyst.     

Arrangement and nature of intermolecular hydrogen bonding in complex biomolecular systems: modeling the vitamin C---L-alanine interaction

Vitamin C is known as an essential dietary supplement and implicated in diverse biological processes. We present here a theoretical study on the nature of hydrogen bonding of vitamin C in biological systems. For this reason, the complexes of vitamin C (VC) with neutral and zwitterionic L-alanine (as the simplest chiral amino acid) were studied at the MP2/6-311++G(d,p) level of theory. In the gas phase, neutral L-alanine leads to more stable complexes than the zwitterionic forms while the reverse is true in the aqueous phase. The complexes are formed via two hydrogen bond interactions, which result in a ring-like hydrogen-bonded networks. The nature of H-bonds was characterized in terms of natural bond orbital and quantum theory of atoms in molecule analyses (QTAIM). The H-bonds in the studied complexes were electrostatic in nature; however, in the case of shorter and directional H-bonds and ionic interactions, contributions of covalent character were also non-negligible. Natural energy decomposition analysis of hydrogen-bonded complexes reveals that the charge transfer and electrical components are the largest contributors for the interaction energies of complexes. Natural resonance theory analysis suggests higher resonance weight for charge-assisted interactions of vitamin C---alanine (zwitterionic) complexes, where the total interaction energy is considerably higher than that of neutral alanine.     

Optimization of Photooxidative Removal of Phenazopyridine from Water

The photooxidative removal of analgesic pharmaceutical compound phenazopyridine (PhP) from aqueous solutions by UV/H₂O₂ system with a re-circulated photoreactor was investigated. Response surface methodology (RSM) was employed to optimize the effect of operational parameters on the photooxidative removal efficiency. The investigated variables were: the initial PhP and H₂O₂ concentrations, irradiation time, volume of solution and pH. The analysis of variance (ANOVA) of quadratic model demonstrated that the described model was highly significant. The predicted values of the photooxidative removal efficiency were found to be in a fair agreement with experimental values (R² = 0.9832, adjusted R² = 0.9716). The model predicted that the optimal reaction conditions for a maximum removal of PhP (>98%) were: initial PhP concentration less than 23 mg L^–1, initial concentration of H₂O₂ higher than 470 mg L^–1, solution volume less than 500 mL, pH close to 2 and irradiation time longer than 6 min.     

Rapidly Estimating Natural Gas Compressibility Factor

Natural gases containing sour components exhibit different gas compressibility factor(Z) behavior than do sweet gases.Therefore,a new accurate method should be developed to account for these differences.Several methods are available today for calculating the Z-factor from an cquation of state. However,these equations are more complex than the foregoing correlations,involving a large number of parameters,which require more complicated and longer computations.The aim of this study is to develop a simplified calculation method for a rapid estimating Z-factor for sour natural gases containing as much as 90% total acid gas.In this article,two new correlations are first presented for calculating the pseudo- critical pressure and temperature of the gas mixture as a function of the gas specific gravity.Then,a simple correlation on the basis of the standard gas compressibility factor chart is introduced for a quick estimation of sweet gases' compressibility factor as a function of reduced pressure and temperature.Finally,a new corrective term related to the mole fractions of carbon dioxide and hydrogen sulfide is developed.     

A combined temperature-dependent electron and single-crystal X-ray diffraction study of the fresnoite compound Rb2VV2O8

High-purity Rb₂V₃O₈ has been grown and temperature-dependent electron and single-crystal X-ray diffraction used to carefully investigate its fresnoite-type reciprocal lattice. In contrast to other recently investigated representatives of the fresnoite family of compounds, Rb₂V₃O₈ is not incommensurately modulated with an incommensurate basal plane primary modulation wave vector given by q∼0.3 〈110〉^*. A careful low-temperature electron diffraction study has, however, revealed the existence of weak incommensurate satellite reflections characterized by the primitive primary modulation wave vector q₁∼0.16c^*. The reciprocal space positioning of these incommensurate satellite reflections, the overall (3+1)-d superspace group symmetry, as well as the shapes of the refined displacement ellipsoids determined from single-crystal XRD refinement, are all consistent with their arising from a distinct type of condensed rigid unit modes (RUMs) of distortion of the Rb₂V₃O₈ parent structure.     

Meshless formulation to two-dimensional nonlinear problem of generalized Benjamin–Bona–Mahony–Burgers through singular boundary method: Analysis of stability and convergence

In this study, the singular boundary method (SBM) is employed for the simulation of nonlinear generalized Benjamin–Bona–Mahony–Burgers problem with initial and Dirichlet-type boundary conditions. The θ-weighted finite difference method is used to discretize the time derivatives. Then the original equations are split into a system of partial differential equations. A splitting scheme is applied to split the solution of the inhomogeneous governing equation into homogeneous solution and particular solution. To solve this system, the method of particular solution (MPS) in combination with the SBM is used where the SBM is used for homogeneous solution and MPS is used for particular solution. Furthermore, the stability and convergence of the proposed method is conducted. Finally, several numerical examples with different domains are provided and compared with the exact analytical solutions to show the accuracy and efficiency in comparison with existing other methods.     

Marine Bacterial Dextranases: Fundamentals and Applications

Dextran, a renewable hydrophilic polysaccharide, is nontoxic, highly stable but intrinsically biodegradable. The α-1, 6 glycosidic bonds in dextran are attacked by dextranase (E.C. 3.2.1.11) which is an inducible enzyme. Dextranase finds many applications such as, in sugar industry, in the production of human plasma substitutes, and for the treatment and prevention of dental plaque. Currently, dextranases are obtained from terrestrial fungi which have longer duration for production but not very tolerant to environmental conditions and have safety concerns. Marine bacteria have been proposed as an alternative source of these enzymes and can provide prospects to overcome these issues. Indeed, marine bacterial dextranases are reportedly more effective and suitable for dental caries prevention and treatment. Here, we focused on properties of dextran, properties of dextran—hydrolyzing enzymes, particularly from marine sources and the biochemical features of these enzymes. Lastly the potential use of these marine bacterial dextranase to remove dental plaque has been discussed. The review covers dextranase-producing bacteria isolated from shrimp, fish, algae, sea slit, and sea water, as well as from macro- and micro fungi and other microorganisms. It is common knowledge that dextranase is used in the sugar industry; produced as a result of hydrolysis by dextranase and have prebiotic properties which influence the consistency and texture of food products. In medicine, dextranases are used to make blood substitutes. In addition, dextranase is used to produce low molecular weight dextran and cytotoxic dextran. Furthermore, dextranase is used to enhance antibiotic activity in endocarditis. It has been established that dextranase from marine bacteria is the most preferable for removing plaque, as it has a high enzymatic activity. This study lays the groundwork for the future design and development of different oral care products, based on enzymes derived from marine bacteria.