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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Sound field variations caused by intense internal waves in a shallow sea with a weak thermocline

Results of an experiment on investigating the fluctuations of a sound signal with a frequency of 295 Hz on a stationary 32-km-long acoustic path in a shallow sea are presented. Hydrological conditions on the path were characterized by the presence of a weak thermocline and a frequent occurrence of intense internal wave trains. The space-time characteristics of these internal waves were measured in detail. Experimental evidence of the repetition of the forms of internal solitons in the variations of the amplitude and phase of an acoustic signal was obtained.     

Explicit Formulas for Generalized Action–Angle Variables in a Neighborhood of an Isotropic Torus and Their Application

Different versions of the Darboux–Weinstein theorem guarantee the existence of action–angle-type variables and the harmonic-oscillator variables in a neighborhood of isotropic tori in the phase space. The procedure for constructing these variables is reduced to solving a rather complicated system of partial differential equations. We show that this system can be integrated in quadratures, which permits reducing the problem of constructing these variables to solving a system of quadratic equations. We discuss several applications of this purely geometric fact in problems of classical and quantum mechanics.     

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