Computing simple paths among obstacles

Given a set X of points in the plane, two distinguished points s,tX, and a set Φ of obstacles represented by line segments, we wish to compute a simple polygonal path from s to t that uses only points in X as vertices and avoids the obstacles in Φ. We present two results: (1) we show that finding such simple paths among arbitrary obstacles is NP-complete, and (2) we give a polynomial-time algorithm that computes simple paths when the obstacles form a simple polygon P and X is inside P. Our algorithm runs in time O(m²n²), where m is the number of vertices of P and n is the number of points in X.     

Verification of the Conditions for Determination of Antioxidant Activity by ABTS and DPPH Assays—A Practical Approach

The ABTS and DPPH methods are among the most popular assays of antioxidant activity determination. Attempts to adapt them to different analytes and the search for the highest values of antioxidant activity has resulted in a large variety of assay conditions to be presented in the literature, including the way the measurement is made. This makes it difficult to relate the results to real oxidation systems, and often makes it impossible to compare them. Such a comparison is limited in advance by the use of stable radicals that do not exist in nature and that react differently from those generated in food or in vivo. Therefore, it is important to introduce measures aimed at standardizing the conditions of the activity assay, including reaction time and several reaction environments suitable for testing different groups of compounds. In this study, we used natural antioxidants of various structures: phenolic acids, flavonoids, peptides and corresponding amino acids, ascorbic acid and α-tocopherol, and also synthetic analogues of selected compounds. The curves of dependence of the measured absorbance on the concentration of antioxidants were described, the ranges of linearity were determined, and the value of the error made when reading in various ranges of dependencies was estimated. We also determined and compared the activity values using two popular methods (IC₅₀ and TEAC), taking into account different environments and reaction times. Based on the collected data, recommendations were formulated regarding the reaction conditions adapted to the studies of individual groups of antioxidants, and unified reaction times were proposed. Taking into account the state before reaching the equilibrium of antioxidants reacting in a complex manner, this approach may introduce a simplified reference to the competing reaction that occurs in reality.     

Transmission and absorption based photoacoustic methods of determination of the optical absorption spectra of Si samples — Comparison

This paper is a comparison of two photoacoustic methods of determination of the optical absorption coefficient spectra of semiconductors illustrated with results obtained from Si samples. It presents experimental transmission and absorption photoacoustic spectra of Si samples as also the appropriate models leading to the determination of optical absorption coefficient spectra. The idea and the experimental set-up of the analyzed methods are presented in the paper too. From the fitting procedure of theoretical characteristics to experimental transmission and absorption photoacoustic spectra and after computations of the optical absorption coefficient spectra three components of the optical absorption coefficient spectra of Si samples were identified i.e. band to band transitions, Urbach tail and free carrier absorption. Their parameters are given and discussed in the paper. At the end the advantages and disadvantages of both methods are discussed. To the best of our knowledge, no such proof of the correctness of the PA method of determination of optical absorption spectra has been done.     

Structure and energetics changes during hydrogenation of 4H-SiC{0001} surfaces: a DFT study

The changes in the atomic and electronic structure of Si- and C-terminated hexagonal SiC{0001} surfaces resulting from on-surface and subsurface hydrogen adsorption have been studied within the density functional theory framework. Hydrogen coverages ranging from a submonolayer to one monolayer were considered. Our results show that a monolayer of adsorbed H almost completely suppresses the relaxation of the SiC surface atomic layers. On both terminations H binds strongly to the surface and the binding is about 2?eV stronger in on-surface sites than subsurface. Hydrogen binding to the C-terminated surface varies very little with coverage and is distinctly stronger than to the Si-terminated surface.     

Photoacoustic investigations of the optical absorption spectra of porous silicon layers on a silicon backing

This paper presents a series of experimental photoacoustic spectra of porous silicon layers on crystalline silicon and their numerical analysis performed in the proposed two-layer model. The goal of the analysis was to calculate the optical absorption spectra of porous silicon from the photoacoustic spectra of porous silicon layers on a silicon background. The experimental character of the observed absorption band associated with the porous silicon was revealed. This is the first attempt at a theoretical interpretation of the photoacoustic spectra of porous silicon on a silicon backing.     

Synthesis of polyetherols with isocyanuric ring. Kinetics and mechanisms of reactions,part 2: Consecutive reaction of ethylene carbonate with isocyanuric acid

The kinetics and mechanism of the reaction between isocyanuric acid and ethylene carbonate was studied. The multistep reaction in the presence of potassium carbonate as catalyst leads to polyetherols. The imide and hydroxyl groups of intermediates react with ethylene carbonate by slightly different mechanism and kinetics. The rate constants for these elementary processes were established, and based on these experimental data the mechanism of reaction was proposed. Using the isocyanuric acid and 1,3,5‐tris(2‐hydroxyethyl)isocyanurate, it has been found that the reaction of ethylene carbonate with intermediates occurs via a mixed mechanism. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 523–531, 2009     

Numerical analysis of the photoacoustic spectra of silicon samples with differently treated surfaces

This paper presents results of the photoacoustic (PA) spectral studies of a series of silicon samples with differently prepared surfaces. The PA amplitude and phase spectra of the samples indicated existence of the damaged surface layers. In the paper the two layer mathematical model of a sample with a damaged surface layer, that was used for numerical interpretation of the amplitude and phase PA spectra of the investigated samples, is presented and discussed. This model comprises the Urbach edge contribution to the optical absorption coefficient spectrum and it enabled observation of its influence on the PA amplitude spectra of silicon samples.     

Iron-Catalyzed Cross-Coupling Reactions of Alkyl Grignards with Aryl Chlorobenzenesulfonates

Aryl sulfonate esters are versatile synthetic intermediates in organic chemistry as well as attractive architectures due to their bioactive properties. Herein, we report the synthesis of alkyl-substituted benzenesulfonate esters by iron-catalyzed C(sp²)–C(sp³) cross-coupling of Grignard reagents with aryl chlorides. The method operates using an environmentally benign and sustainable iron catalytic system, employing benign urea ligands. A broad range of chlorobenzenesulfonates as well as challenging alkyl organometallics containing β-hydrogens are compatible with these conditions, affording alkylated products in high to excellent yields. The study reveals that aryl sulfonate esters are the most reactive activating groups for iron-catalyzed alkylative C(sp²)–C(sp³) cross-coupling of aryl chlorides with Grignard reagents.     

Reactions of 4‐dimethylamino‐3‐quinolinyl sulfides with nitrating mixture and transamination of 4‐dimethylamino‐3‐methylsulfinyl‐6‐nitroquinoline

4‐Amino‐3‐quinolinyl sulfides 4d‐e and 7a‐c were prepared by amination of 4‐chloro‐3‐quinolinyl sulfides 4c or 1c , respectively, in methanol (140‐160 °C) or in boiling phenol with yields up to 95 %. Reaction of 4‐dimethylamino‐3‐quinolinyl sulfides 7c and 4e with nitrating mixture proceeded simultanously as oxidation of the methylthio group to the methylsulfinyl one and as C6‐nitration to form 6‐nitro‐β‐quinolinyl sulfoxides 9c or 10b , respectively. 4‐Dimethylamino‐3‐methylsulfinyl‐6‐nitroquinoline 9c underwent acid catalysed transamination when reacting with primary aliphatic amines and ammonia.     

The Spectroscopic Behavior of Two New 5-(5-R-6-Hydroxynaphthyl-2)-7,7-dimethyl-7H-indolo[1,2-a]quinolinium Merocyanines in Various Solvents

Solvatochromic studies on two new merocyanines, prepared from 5-(5-bromo-6-hydroxynaphthyl-2)-7,7-dimethyl-7H-indolo[1,2-a]quinolinium perchlorate and 5-(5-nitro-6-hydroxynaphthyl-2)-7,7-dimethyl-7H-indolo[1,2-a]quinolinium perchlorate, were performed in 21 solvents using UV–vis spectroscopy. The VBHB model (J.A. Soroka and K.B. Soroka in J. Phys. Org. Chem. 4:592–604, 1991) was applied to describe their solvatochromic properties.