Synthesis,antiradical, and antimicrobial activities of new pteridine-2,4,7-trione derivatives

The synthesis of 6-(2-hydroxy-2-aryl (heteryl)ethyl)-1-methylpteridine-2,4,7(1H,3H,8H)-triones by the reduction of the corresponding ketones and the peculiarities of conversion of the synthesized alcohols to (E)-1-methyl-6-(2-aryl (heteryl)ethenyl)pteridine-2,4,7(1H,3H,8H)-triones was reported. The mechanism of monomolecular elimination that occurred in the presence of hydrogen halides was discussed, namely, the competitive formation of an energy-efficient conjugated system by deprotonation of a stable benzyl-type carbocation. Alternative synthesis methods of pteridine-2,4,7(1H,3H,8H)-triones were developed. Abovementioned approach involved [4+2]-cyclocondensation of 1-methyl-5,6-diaminouracil to 2-oxo-4-R-but-3-enoic acids and Knoevenagel condensation of 1,6-dimethylpteridine-2,4,7(1H,3H,8H)-trione with aromatic aldehydes. The antiradical, antimicrobial, and antifungal activities were studied for the synthesized compounds.     

X-ray structure analysis and the intervalent electron transfer in organic mixed-valence crystals with bridged aromatic cation radicals

X-ray crystallography identifies the aromatic donor group D = 2,5-dimethoxy-4-methylphenyl to be a suitable redox center for the construction of organic mixed-valence crystals owing to its large structural change attendant upon 1e oxidation to the cation-radical (D*(+)). The combination of cyclic voltammetry, dynamic ESR line broadening, and electronic (NIR) spectroscopy allows the intervalence electron transfer between the redox centers in the mixed-valence system D-br-D*(+) [where br can be an aliphatic trimethylene or an aromatic (poly)phenylene bridge] to be probed quantitatively. Independent measures of the electronic coupling matrix element (H) for D/D*(+) electron exchange via Mulliken-Hush theory accord with the X-ray crystallographic data-both sufficient to consistently identify the various D-br-D*(+) according to the Robin-Day classification. Thus, the directly coupled biaryl D-D*(+) is a completely delocalized cation in class III with the charge distributed equally over both redox centers. The trimethylene- and biphenylene-bridged cations D(CH(2))(3)D*(+) and D(ph)(2)D*(+) with highly localized charge distributions are prototypical class II systems involving moderately coupled redox centers with H approximately equal to 400 cm(-1). The borderline region between class II/III is occupied by the phenylene-bridged cation D(ph)D*(+); and the X-ray, CV, and NIR analyses yield ambivalent H values (which we believe to be) largely a result of an unusually asymmetric (20/80) charge distribution that is polarized between the D/D*(+) redox centers.     

One- and two-dimensional coordination networks of the tetracyanoethylene anion-radicals with potassium counter-ions

Potassium-mirror reduction of tetracyanoethylene (TCNE) acceptor in tetrahydrofuran affords K(THF)₂ TCNE salt (1) showing double TCNE/K chains assembled via unusual μ₃-TCNE-bridging of potassium cations. These parallel ladder-type chains are further tethered by pairs of THF bridges between potassium centers and by intermolecular π-bonding in (TCNE)₂^2? dimers, and this results in formation of quasi-2-D coordination networks. In the presence of crown-ether ligand, the same potassium-mirror reduction lead to formation of [K(18-crown-6)(THF)₂]TCNE salt (2) in which monomeric tetracyanoethylene anion-radicals are positioned between bulky [K⁺(18-crown-6)(THF)₂] counter-ions. In comparison, crystallization of tetracyanoethylene anion-radicals with K⁺(18-crown-6) counter-ions in dichloromethane affords K(18-crown-6)TCNE salt (3) consisting of 1-D chains with 1,2-(N,N’)-TCNE bindings of potassium cations (nested in the crown-ether cavities). Temperature-dependent magnetic susceptibility study revealed essentially isolated tetracyanoethylene anion-radicals (S = 1/2) in this 1-D coordination polymer.     

Influence of liquid layers on energy absorption during particle impact

The influence of the thickness of a covering liquid layer and its viscosity as well as the impact velocity on energy loss during the normal impact on a flat steel wall of spherical granules with a liquid layer was studied. Free-fall experiments were performed to obtain the restitution coefficient of elastic–plastic Al2O3 granules by impact on the liquid layer, using aqueous solutions of hydroxypropyl methylcellulose with different concentrations for variation of viscosity (1–300 mPa s). In the presence of a...     

Increasing engineering students' awareness to environment through innovative teaching of mathematical modelling

This article presents the results of two studies on using aninnovative pedagogical strategy in teaching mathematical modellingand applications to engineering students. Both studies are dealingwith introducing non-traditional contexts for engineering studentsin teaching/learning of mathematical modelling and applications:environment and ecology. The aims of using these contexts were:to introduce students to some of the techniques, methodologiesand principles of mathematical modelling for ecological andenvironmental systems; to involve the students in solving real-lifeproblems adjusted to their region emphasizing the aspects ofboth survival (short term) and sustainability (long term); toencourage students to pay attention to environmental issues.On one hand, the contexts are not directly related to engineering.On the other hand, the chances are that many graduates of engineeringwill deal with mathematical modelling of environmental systemsin one way or another in their future work because nearly everyengineering activity has an impact on the environment. The firststudy is a parallel study conducted in New Zealand and Germanysimultaneously with first-year students studying engineeringmathematics. The second study is a case study of the experimentalcourse Mathematical Modelling of Survival and Sustainabilitytaught to a mixture of year 2–5 engineering students inGermany by a visiting lecturer from New Zealand. The modelsused with the students from both studies had several specialfeatures. Analysis of students’ responses to questionnaires,their comments and attitudes towards the innovative approachin teaching are presented in the article.     

On connected dominating sets of restricted diameter

A connected dominating set (CDS) is commonly used to model a virtual backbone of a wireless network. To bound the distance that information must travel through the network, we explicitly restrict the diameter of a CDS to be no more than s leading to the concept of a dominating s-club. We prove that for any fixed positive integer s it is NP-complete to determine if a graph has a dominating s  -club, even when the graph has diameter s+1$s+1$. As a special case it is NP-complete to determine if a graph of diameter two has a dominating clique. We then propose a compact integer programming formulation for the related minimization problem, enhance the approach with variable fixing rules and valid inequalities, and present computational results.     

Solving maximum clique in sparse graphs: an O(nm+n2^{d/4}) algorithm for d-degenerate graphs

We describe an algorithm for the maximum clique problem that is parameterized by the graph’s degeneracy \(d\) . The algorithm runs in \(O\left( nm+n T_d \right) \) time, where \(T_d\) is the time to solve the maximum clique problem in an arbitrary graph on \(d\) vertices. The best bound as of now is \(T_d=O(2^{d/4})\) by Robson. This shows that the maximum clique problem is solvable in \(O(nm)\) time in graphs for which \(d \le 4 \log _2 m + O(1)\) . The analysis of the algorithm’s runtime is simple; the algorithm is easy to implement when given a subroutine for solving maximum clique in small graphs; it is easy to parallelize. In the case of Bianconi-Marsili power-law random graphs, it runs in \(2^{O(\sqrt{n})}\) time with high probability. We extend the approach for a graph invariant based on common neighbors, generating a second algorithm that has a smaller exponent at the cost of a larger polynomial factor.     

Algorithms for detecting optimal hereditary structures in graphs, with application to clique relaxations

Given a simple undirected graph, the problem of finding a maximum subset of vertices satisfying a nontrivial, interesting property Π that is hereditary on induced subgraphs, is known to be NP-hard. Many well-known graph properties meet the above conditions, making the problem widely applicable. This paper proposes a general purpose exact algorithmic framework to solve this problem and investigates key algorithm design and implementation issues that are helpful in tailoring the general framework for specific graph properties. The performance of the algorithms so derived for the maximum s-plex and the maximum s-defective clique problems, which arise in network-based data mining applications, is assessed through a computational study.