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.     

Room temperature Ni-catalyzed reduction of aryl tosylates by borane hydrides

Mild Ni-catalyzed homogeneous reductions of aryl tosylates are described for the first time. The catalytic system Ni(PPh₃)₂Cl₂ and PCy₃ is shown to be general for hydrogenolysis of a wide range of tosylates, including hindered, deactivated, heterocyclic, and bifunctional examples.     

Chlorination of aromatic substrates catalyzed by the phthalocyanine complexes

The chlorination of benzene, toluene, and o-xylene with molecular chlorine in the presence of the phthalocyanine complexes of different structures was studied. The transformations of the catalysts during the reaction were investigated. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1644–1647, August, 2008.     

Multinomial permutations on a circle

Multinomial permutations on a circle are considered in the framework of combinatorics. Different cases are presented and shown to agree with previously derived formula for the number of cyclic necklaces. Two applied examples are discussed with a view to illustrate the implications of derived formulas. Copyright © 2006 John Wiley & Sons, Ltd.     

Risk and quality control in a supply chain: competitive and collaborative approaches

This paper provides a quantitative and comparative economic and risk approach to strategic quality control in a supply chain, consisting of one supplier and one producer, using a random payoff game. Such a game is first solved in a risk-neutral framework by assuming that both parties are competing with each other. We show in this case that there may be an interior solution to the inspection game. A similar analysis under a collaborative framework is shown to be trivial and not practical, with a solution to the inspection game being an ‘all or nothing’ solution to one or both the parties involved. For these reasons, the sampling random payoff game is transformed into a Neyman–Pearson risk constraints game, where the parties minimize the expected costs subject to a set of Neyman–Pearson risk (type I and type II) constraints. In this case, the number of potential equilibria can be large. A number of such solutions are developed and a practical (convex) approach is suggested by providing an interior (partial sampling) solution for the collaborative case. Numerical examples are developed to demonstrate the procedure used. Thus, unlike theoretical approaches to the solution of strategic quality control random payoff games, the approach we construct is both practical and consistent with the statistical risk Neyman–Pearson approach.     

Ghost-matter mixing and feigenbaum universality in string theory

Branelike vertex operators, defining backgrounds with ghost-matter mixing in Neveu-Schwarz-Ramond superstring theory, play an important role in a world-sheet formulation of D branes and M theory, being creation operators for extended objects in the second quantized formalism. We show that the dilaton beta function in ghost-matter mixing backgrounds becomes stochastic. The renormalization group (RG) equations in ghost-matter mixing backgrounds lead to non-Markovian Fokker-Planck equations whose solutions describe superstrings in curved spacetimes with branelike metrics. We show that the Feigenbaum universality constant δ=4.669 ..., describing transitions from order to chaos in a huge variety of dynamical systems, appears analytically in these RG equations. We find that the appearance of this constant is related to the scaling of relative spacetime curvatures at fixed points of the RG flow. In this picture, the fixed points correspond to the period doubling of Feigenbaum iterational schemes.

     

Super-Brownian motion with reflecting historical paths. II. Convergence of approximations

We prove that the sequence of finite reflecting branching Brownian motion forests defined by Burdzy and Le Gall ([1]) converges in probability to the “super-Brownian motion with reflecting historical paths.” This solves an open problem posed in [1], where only tightness was proved for the sequence of approximations. Several results on path behavior were proved in [1] for all subsequential limits–they obviously hold for the unique limit found in the present paper.Mathematics Subject Classification (2000): Primary 60H15, Secondary 35R60Supported in part by NSF Grant DMS-0071486, Israel Science Foundation Grants 12/98 and 116/01 - 10.0, and the U.S.-Israel Binational Science Foundation (grant No. 2000065).     

Gromov's K-area and symplectic rigidity

Supported by the United States-Israel Binational Science Foundation grant 94-00302     

Structure of minimizers in linear-quadratic Bolza problems of optimal control

In this paper, we study intersections of extremals in a linear-quadratic Bolza problem of optimal control. The structure of the inter-sections is described. We show that this structure implies the semipositive definiteness of the quadratic cost functional. In addition, we derive necessary and sufficient conditions for the existence of minimizers.