o-hydroxylmethylphenylchalcogens: synthesis, intramolecular nonbonded chalcogen...OH interactions, and glutathione peroxidase-like activity

[Structure: see text]. The synthesis and characterization of a series of organochalcogen (Se, Te) compounds derived from benzyl alcohol 13 are described. The synthesis of the key precursor dichalcogenides 15, 22, and 29 was achieved by the ortho-lithiation route. Selenide 18 was obtained by the reaction of the dilithiated derivative 14 with Se(dtc)2. Oxidation of 15 and 22 with H2O2 afforded the corresponding cyclic ester derivatives 17 and 24, respectively. Oxidation of selenide 18 with H2O2 affords the spirocyclic compound 19. The presence of intramolecular interactions in dichalcogenides 15 and 22 has been proven by single-crystal X-ray studies. The cyclic compounds 17 and 19 have also been characterized by single-crystal X-ray studies. GP(X)-like antioxidant activity of selenium compounds has been evaluated by the coupled bioassay method. Density functional theory calculations at the mPW1PW91 level on ditelluride 22 have identified a fairly strong nonbonding interaction between the hydroxy oxygen and tellurium atom. The second-order perturbation energy obtained through NBO analysis conveys the involvement of n(O) --> sigma(Te-Te) orbital overlap in nonbonding interaction. Post wave function analysis with the Atoms in Molecules (AIM) method identified distinct bond critical point in 15 and 22 and also indicated that the nonbonding interaction is predominantly covalent. Comparison between diselenide 15 and ditelluride 22 using the extent of orbital interaction as well as the value of electron density at the bond critical points unequivocally established that a ditelluride could be a better acceptor in nonbonding interaction, when the hydroxy group acts as the donor.     

Charged spherically symmetric solution in Mikhail-Wanas field theory

A set of coupled differential equations obtained by Wanas in the Mikhail-Wanas generalized field theory is completely integrated.     

Forced convection heat transfer from an equilateral triangular cylinder at low Reynolds numbers

An unsteady two-dimensional numerical simulation is performed to investigate the forced convection heat transfer for flow past a long heated equilateral triangular cylinder in an unconfined medium for the low Reynolds number laminar regime. The Reynolds number considered in this study ranges from 50 to 250 with three different values of Prandtl number (Pr?=?0.71, 7 and 100). Fictitious confining boundaries are chosen on the lateral sides of the computational domain that makes the blockage ratio β?=?5?% in order to make the problem computationally feasible. An unstructured triangular mesh is used for the computational domain discretization and the simulation is carried out with the commercial CFD solver Fluent. The flow and heat transfer characteristics are analyzed with the streamline and isotherm patterns at various Reynolds numbers. The dimensionless frequency of vortex shedding (Strouhal number), drag coefficient and Nusselt numbers are presented and discussed. The results obtained are in good agreement with the available results in the literature.     

Synthesis, crystal structure determination, spectroscopic and electrochemical studies of trans-[Ru(PPh3)2(bbpH2)Cl]Cl·CHCl3·H20 (bbpH2=2,6-bis(benzimidazolyl) pyridine) – an infinite double columnar supramolecule in the solid state

The synthesis, crystal structure, redox and spectroscopic properties of trans-[Ru(bbpH₂)(PPh₃)₂Cl]Cl are reported. In the crystalline solvate trans-[Ru(bbpH₂)(PPh₃)₂cCl]Cl CHCl₃ H₂O, the molecular components are connected by strong intermolecular hydrogen bonding to form an infinite double column.     

On multimeron solutions of the classical Yang-Mills equation

The double-meron solution and the solution indicated by Protogenov [1] of the SU(2) Yang-Mills equation in four-dimensional euclidean space are generalised. It is noted that the double-meron solution has an analogous solution in Minkowski space which has a finite energy integral.     

Radiation effect on optimum design analysis of a constructal T-shaped fin with variable thermal conductivity

A constructal T-shaped fin with temperature dependent thermal conductivity of fin the material exposed to both convective and radiative environments is analyzed by Adomian decomposition method. This method provides a closed form of analytical solution for analyzing the temperature distribution, performance and optimum design. A comparative study has been executed among the present and published works. Unlike the published work, dependent parameters on the performance and optimization analysis are highlighted.     

X–H···Y (X, Y = N, O) Hydrogen Bonds: A New Bond Valence Sum Analysis

For X–H···Y hydrogen bonds, a plot of 1/r _X–H versus 1/r _H···Y is found to be reasonably linear with a negative slope of magnitude less than unity. These observations are explained by using Datta’s bond valence sum model (Naskar JP, Hati S Datta D, Acta Crystallogr B 53, 885, 1997). It is revealed that the donor atom plays a more significant role in X–H···Y.     

Benzaldimines as ligands for palladium in Suzuki-Miyaura reactions

Schiff bases derived from substituted benzaldehydes are effective ligands for palladium(0) in the Suzuki-Miyaura coupling of phenylboronic acid with aryl, benzyl and allyl bromides under mild conditions.     

Electron hole flow patterns through the RNA-cleaving 8-17 deoxyribozyme yield unusual information about its structure and folding

DNA double helices have been shown to conduct electron holes over significant distances. Here, we report on the hole flow patterns within a more intricately folded DNA complex, the 8-17 deoxyribozyme bound to a DNA pseudosubstrate, incorporating three helical elements and two catalytically relevant loops. The observed hole flow patterns within the complex permitted a quantitative assessment of the stacking preferences of the three constituent helices and provided evidence for significant transitions within the complex's global geometry. The patterns further suggested varying levels of solvent exposure of the complex's constituent parts, and revealed that a catalytically relevant cytosine within the folded complex exists in an unusual structural/electronic environment. Our data suggest that the study of charge flow may provide novel perspectives on the structure and folding of intricately folded DNAs and RNAs.