Heterocyclic compounds studies. Dynamic 13C NMR investigation and crystal structure of 3-hydroxy-1,5-benzoxathiepine

1-5-benzoxathiepine compounds are a novel class of heterocyclic rings that present interesting properties as central nervous system depressants. With the aim to contribute to the elucidation of the structure-activity relationship of this class of compounds we report a structural study of the 3-hydroxy-1,5-benzoxathiepine both in solution and in the solid state. Studies by dynamic ¹³C-nmr in solution show that three conformations are possible for the oxathiepin ring. A unique chair conformation characterizes the atoms in the oxathiepine ring of the crystallized molecule. The crystal structure was solved by direct methods. Values of bond distances and angles are within the expected range.     

Elliptic integral solutions of spatial elastica of a thin straight rod bent under concentrated terminal forces

In this article, we solve in closed form a system of nonlinear differential equations modelling the elastica in space of a thin, flexible, straight rod, loaded by a constant thrust at its free end. Common linearizations of strength of materials are of course not applicable any way, because we analyze great deformations, even if not so large to go off the linear elasticity range. By passing to cylindrical coordinates ρ, θ, z, we earn a more tractable differential system evaluating ρ as elliptic function of polar anomaly θ and also providing z through elliptic integrals of I and III kind. Deformed rod’s centerline is then completely described under both tensile or compressive load. Finally, the planar case comes out as a degeneracy, where the Bernoulli lemniscatic integral appears.     

Photochromic reverse mode polymer dispersed liquid crystals

Control of light intensity and colour are two of the major features required in the realization of smart windows. We designed a bi-functional polymer dispersed liquid crystal (PDLC) film in order to satisfy such requirements, i.e. it is able both to modulate the optical transmission, if an external electric field is applied, and to change colour if exposed to sunlight. A monomer/liquid crystal mixture was doped with a small amount of photochromic material and homeotropically aligned by means of rough surfaces. A transparent and pale pink coloured film was achieved after photopolymerization. Such a film changes colour upon exposure for some seconds to sunlight or ultraviolet radiation in a persistent but reversible manner. In addition, the film appears transparent without the application of an electric field (OFF state) and becomes opaque on application of a driving voltage of about 75 V (ON state), and thus the film operates in reverse mode with respect to conventional PDLCs.     

The location of median paths on grid graphs

In this paper we consider the location of a path shaped facility on a grid graph. In the literature this problem was extensively studied on particular classes of graphs as trees or series-parallel graphs. We consider here the problem of finding a path which minimizes the sum of the (shortest) distances from it to the other vertices of the grid, where the path is also subject to an additional constraint that takes the form either of the length of the path or of the cardinality. We study the complexity of these problems and we find two polynomial time algorithms for two special cases, with time complexity of O(n) and O(nℓ) respectively, where n is the number of vertices of the grid and ℓ is the cardinality of the path to be located. The literature about locating dimensional facilities distinguishes between the location of extensive facilities in continuous spaces and network facility location. We will show that the problems presented here have a close connection with continuous dimensional facility problems, so that the procedures provided can also be useful for solving some open problems of dimensional facilities location in the continuous case.     

The mathematics of playing golf, or: a new class of difficult non-linear mixed integer programs

We consider a class of non-linear mixed integer programs with n integer variables and k continuous variables. Solving instances from this class to optimality is an NP-hard problem. We show that for the cases with k=1 and k=2, every optimal solution is integral. In contrast to this, for every k≥3 there exist instances where every optimal solution takes non-integral values. Received: August 2001 / Accepted: January 2002?Published online March 27, 2002     

Real time ellipsometry for monitoring plasma-assisted epitaxial growth of GaN

GaN is grown on Si-face 4H-SiC(0 0 0 1) substrates using remote plasma-assisted methods including metalorganic chemical vapour deposition (RP-MOCVD) and molecular beam epitaxy (MBE). Real time spectroscopic ellipsometry is used for monitoring all the steps of substrate pre-treatments and the heteroepitaxial growth of GaN on SiC. Our characterization emphasis is on understanding the nucleation mechanism and the GaN growth mode, which depend on the SiC surface preparation.     

Crystal and molecular structure of thiamine monochloride

The crystal and molecular structure of thiamine monochloride (C₁₂H₁₇N₄OSCl) was determined by X-ray diffraction and refined to a finalR value of 0.042. The compound crystallizes in the monoclinic system, space groupP2₁/a, with cell constantsa=18.929(4),b=11.663(2),c=6.376(2) Å and=96.72(8)°. The thiamine molecule is anhydrous and unprotonated, and the torsion angles at the methylene carbon show that it possesses anF conformation. The dihedral angle value of 84.16(6)° between thiazolium and pyrimidine rings is in the normal range found for the thiamine withF conformation, protonated or not, hydrated or not. Thiamine therefore has the same conformation notwithstanding protonation or hydration, with the rings similarly oriented in all the crystal structures containing thiamine.     

Scattering theory relevant to the linear transport of particle swarms

The long-time behavior of the velocity distribution of a spatially uniform diluted guest population of charged particles moving within a host medium under the influence of a D.C. electric field is studied within the framework of scattering theory. We prove the existence of wave and scattering operators for a simplified one-dimensional model of the linearized Boltzmann equation. The theory is applied to the study of the long-term behavior of electrons and the occurrence of traveling waves in runaway processes.