Synthesis,spectroscopic characterization,crystal structures,and theoretical studies of (<Emphasis Type="Italic">E</Emphasis>)-2-(2,4-dimethoxybenzylidene)thiosemicarbazone and (<Emphasis Type="Italic">E</Emphasis>)-2-(2,5-dimethoxybenzylidene)thiosemicarbazone

Two thiosemicarbazones, (E)-2-(2,4-dimethoxybenzylidene)thiosemicarbazone (24-MBTSC (1)) and (E)-2-(2,5-dimethoxybenzylidene)thiosemicarbazone (25-MBTSC (2)), derived from 2,4-dimethoxybenzaldehyde and 2,5-dimethoxybenzaldehyde, respectively, with thiosemicarbazide have been synthesized and their structures were characterized by elemental analyses, FT-IR, ¹H NMR spectroscopy, and X-ray single-crystal diffraction analysis. Molecular orbital calculations have been carried out for 1 and 2 by using an ab initio method (HF) and also density functional method (B3LYP) at 6-31G basis set. Compound 1 crystallizes in the monoclinic system, space group P2₁/c, with a = 8.1342(5) Å, b = 18.1406(10) Å, c = 8.2847(6) Å, β = 109.7258(17)°, V = 1150.75(12) Å³, and Z = 4, whereas compound 2 crystallizes in the orthorhombic system, space group Pbca, with a = 11.0868(6) Å, b = 13.1332(6) Å, c = 15.9006(8) Å, V = 2315.2(2) Å³, and Z = 8. The compounds 1 and 2 displays a trans-configuration about the C=N double bond.     

The effect of the chemical composition and the volume of coated carbonate calcium on epoxy paint properties

Russian Journal of Applied Chemistry - Titanium dioxide (TiO2) is widely used in the paint industry as a white pigment. To reduce the high cost of TiO2, mineral fillers such as different calcites...     

A pseudo‐viscoelastic approach for transient polymeric flow exiting a channel

The influence of elasticity of a fluid exiting a channel is examined on transient coating downstream. A hybrid spectral/boundary element approach is proposed to solve the problem. The flow inside the channel is assumed to be fully developed. A viscoelastic instability of one‐dimensional plane Couette flow is first determined for a large class of Oldroyd fluids with added viscosity, which typically represent polymer solutions composed of a Newtonian solvent and a polymeric solute. The Johnson–Segalman equation is used as the constitutive model. The velocity profile inside the channel is taken as the exit profile for the emerging free‐surface flow. The flow is assumed to be Newtonian as it emerges from the channel. An estimate of the magnitude of the rate‐of‐strain tensor components in the free‐surface region reveals that they are generally smaller than the shear rate inside the channel. The evolution of the flow front is simulated using the boundary element method. For the channel flow, the problem is reduced to a nonlinear dynamical system using the Galerkin projection method. Stability analysis indicates that the channel velocity may be linear or non‐linear depending on the range of the Weissenberg number. The evolution of the coating flow at the exit is examined for steady as well as transient (monotonic and oscillatory) channel flow. It is found that adverse flow can exist as a result of fluid elasticity, which can hinder the process of blade coating. Copyright © 2003 John Wiley & Sons, Ltd.     

Stripping voltammetric determination of mercury(II) at antimony-coated carbon paste electrode

A new procedure was elaborated to determine mercury(II) using an anodic stripping square-wave voltammetry at the antimony film carbon paste electrode (SbF-CPE). In highly acidic medium of 1 M hydrochloric acid, voltammetric measurements can be realized in a wide potential window. Presence of cadmium(II) allows to separate peaks of Hg(II) and Sb(III) and apparently catalyses reoxidation of electrolytically accumulated mercury, thus allowing its determination at ppb levels. Calibration dependence was linear up to 100 ppb Hg with a detection limit of 1.3 ppb. Applicability of the method was tested on the real river water sample.     

Hydrogen-bonding interactions in ferrocene-peptide conjugates containing valine

The synthesis and characterization of a series of ferrocene (Fc) peptide conjugates containing the amino acid valine is reported, where the peptide substituents are part of the hydrophobic sequence of the amyloid β-peptide. The hydrogen-bonding (H-bonding) interaction in these compounds is studied by variable temperature ¹H NMR spectroscopy. The solid-state structures, determined by single crystal X-ray crystallography, of two of the conjugates (Fc[CO-Leu-Val-OMe]₂1 and Fc[CO-Gly-Val-OH]₂6) are reported. Both structures are stabilized by intramolecular H-bonds exhibiting the familiar “Herrick motif” involving the proximal amide NH and the amide CO of the adjacent amino acid. This motif is sufficiently rigid and is maintained in solution as suggested by CD studies. However, the intermolecular H-bonding patterns observed on conjugates 1 and 6 are significantly different resulting in very different supramolecular architectures. For conjugate 1, a more conventional set of head-to-tail stacking interactions which is stabilized by β-sheet-like H-bonding interactions between the individual molecules is observed. However, for conjugate 6, the presence of the C-terminal acid group and presumably the flexibility of the Gly linker enables the formation of a more open structure that contains hydrophobic channels occupied by solvent molecules.     

On the differences between Szeged and Wiener indices of graphs

Let G be a connected graph and η(G)=Sz(G)−W(G), where W(G) and Sz(G) are the Wiener and Szeged indices of G, respectively. A well-known result of Klav?ar, Rajapakse, and Gutman states that η(G)≥0, and by a result of Dobrynin and Gutman η(G)=0 if and only if each block of G is complete. In this paper, a path-edge matrix for the graph G is presented by which it is possible to classify the graphs in which η(G)=2. It is also proved that there is no graph G with the property that η(G)=1 or η(G)=3. Finally, it is proved that, for a given positive integer k,k≠1,3, there exists a graph G with η(G)=k.     

Generating pairs for the held groupHe

A groupG is said to be (l, m, n)-generated if it is a quotient group of the triangle groupT(p,q,r)=<x,y,z?x ^p =y ^q =z ^r =xyz=1>. In [15], the question of finding all triples (l, m, n) such that non-abelian finite simple groups are (l, m, n)-generated was posed. In this paper we partially answer this question for the sporadic groupHe. We continue the study of (p, q, r)-generations of the sporadic simple groups, where,p, q, r are distinct primes. The problem is resolved for the Held groupHe.