The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level

The density functional theory calculation of ¹H and ¹³C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated ¹H and ¹³C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.     

Synthesis and antimycobacterial activity of purine conjugates with (S)-lysine and (S)-ornithine

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Synthesis and characterization of oxidized cellulose

Samples of oxidized cellulose (OC) with various carboxyl contents and degrees of crystallinity were obtained by the oxidation of native and mercerized cellulose with a solution of nitrogen(IV) oxide in CCl₄. A detailed characterization of these OC samples was performed. The effect of oxidation conditions (concentration of N₂O₄ in the solution and oxidation time) and starting cellulose material on OC characteristics (carboxyl, carbonyl and nitrogen content, degree of crystallinity and polymerization, surface area and swelling, and acidic properties) was investigated. Reactivity in the oxidation process was higher in mercerized cellulose than in native cellulose. The action of dilute solutions (10–15%) of N₂O₄ did not affect the degree of crystallinity of cellulose samples. Under these conditions, the oxidation took place mainly in amorphous regions and on the surface of crystallites. Oxidation in a concentrated (40%) N₂O₄ solution led to the destruction of crystallites, which increased the surface area and swelling of cellulose in water. The surface area and the swelling of OC samples increased with a decrease in the index of crystallinity. The acidic properties of OC were shown to increase with an increase of swelling in water. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 4785–4791, 2004     

Deviation inequality for monotonic Boolean functions with application to the number of k‐cycles in a random graph

Using Talagrand's concentration inequality on the discrete cube {0, 1}^m we show that given a real‐valued function Z(x) on {0, 1}^m that satisfies certain monotonicity conditions one can control the deviations of Z(x) above its median by a local Lipschitz norm of Z at the point x. As one application, we obtain a deviation inequality for the number of k‐cycles in a random graph. © 2003 Wiley Periodicals, Inc. Random Struct. Alg., 2004     

Assembly of bifunctional receptors via the melamine-barbiturate structural motif

An assembly of cation receptor 1 and anion receptor 2 via the hydrogen bonding melamine-barbiturate structural motif complexes sodium thiocyanate, sodium iodide, and sodium azide in apolar solvents.     

A Constraint Programming Approach to Extract the Maximum Number of Non-Overlapping Test Forms

This paper introduces a novel approach for extracting the maximum number of non-overlapping test forms from a large collection of overlapping test sections assembled from a given item bank. The approach involves solving maximum set packing problems (MSPs). A branch-and-bound MSP algorithm is developed along with techniques adapted from constraint programming to estimate lower and upper bounds on the optimal MSP solution. The algorithm is general and can be applied in other applications including combinatorial auctions. The results of computer simulations and experiments with an operational item bank are presented. An erratum to this article is available at .