Carleson-Sobolev measures for weighted Bloch spaces

Carleson-Sobolev measures for weighted Bloch spaces on the unit ball of Cn are described. The classical Carleson measures for growth spaces on special circular domains are characterized.     

Estimation of absorption band contribution for overtones and combined frequencies in the fingerprint region for alkanes, nitriles, amines, and nitroalkanes

In the anharmonic approximation the intensities of fundamental, overtone, and combined absorption bands are calculated in the range from 100 cm^-1 to 4000 cm^-1 for a series of alkanes, nitriles, amines, and nitroalkanes. The first and second derivatives of the molecular dipole moment are calculated by quantum chemical methods in the ab initio approximation using the MP2/6-31G(1d) basis set. Overtones and combined frequencies are found to make a significant contribution (5–20%) to the total absorption. The spectral distribution of this contribution depends on the molecular structure. For nitriles and amines significant absorption of the overtones and combined frequencies is observed in the same regions where fundamental absorption bands characteristic of these compounds are located.     

Failure of immunocompetitive capillary electrophoresis assay to detect disease-specific prion protein in buffy coat from humans and chimpanzees with Creutzfeldt-Jakob disease

The emergence of a new environmentally caused variant of Creutzfeldt-Jakob disease (vCJD), the result of food-born infection by the causative agent of bovine spongiform encephalopathy (BSE), has stimulated research on a practical diagnostic screening test. The immunocompetitive capillary electrophoresis (ICCE) assay has been reported to detect disease-specific, proteinase-resistant prion protein (PrPres) in the blood of scrapie-infected sheep. We have applied this method to blood from CJD-infected chimpanzees and humans. The threshold of detection achieved with our ICCE was 0.6 nM of synthetic peptide corresponding to the prion protein (PrP) C-terminus, and 2 nM of recombinant human PrP at the optimized conditions. However, the test was unable to distinguish between extracts of leucocytes from healthy and CJD-infected chimpanzees, and from healthy human donors and patients affected with various forms of CJD. Thus, the ICCE assay as presently performed is not suitable for use as a screening test in human transmissible spongiform encephalopathies (TSEs).     

Singular measures with smalH(p, q)-projections

We construct a singular probability measure μ on the complex sphere such that the Poisson integral of μ is a pluriharmonic function in the ball and the Fourier transform of μ is asp→∞. Supported by the Centre de Recerca Matemàtica (Institut d’Estudis Catalans, Barcelona) under a grant from DGICYT (Spain); partially supported by the RFFI grant 96-01-00693.     

New estimates of continuity in $$M/GI/1/ \infty$$ queues

The paper deals with an estimation of the total variation distance between stationary distributions of waiting time in two queueing systems with equal Poisson inputs and different distributions B and $\widetilde B$ of service time. Assuming equality of two first moments of B and $\widetilde B$ the continuity inequalities are derived in terms of difference pseudomoments of B and $\widetilde B$ . When in addition the third moments of B and $\widetilde B$ coincide then the constant involved in the corresponding inequality has the asymptotics ${\text{O}}\left[ {\left( {1 - \rho } \right)^{{1 \mathord{\left/ {\vphantom {1 2}} \right. \kern-0em} 2}} } \right]$ in the heavy traffic limit $\rho \to 1$ .     

Spectroscopic calculation of CH bond dissociation energy for aliphatic derivatives from the ethylene series

The bond-dissociation energy of CH bonds in molecules of the ethylene homological series has been determined by spectroscopic and quantum chemical methods. Spectroscopic values for the CH bond dissociation energy were calculated based on the fundamental absorption bands in the anharmonic approximation by the variation method using the Morse anharmonic basis. Quantum chemical computations were performed with 6-311G(3d, 3p)/B3LYP basis. There are discussed the obtained regularities of changes in the bond dissociation energy when the structure of a molecule is changed.     

Study of infrared spectrum of 3,3′-dichloroindanthrone

A complete calculation has been performed for the infrared spectrum of the molecule of 3,3-dichloroindanthrone, including vibration frequencies and intensities and the spectral curve. The satisfactory agreement that has been obtained between the calculated and experimental spectra has made it possible to interpret the spectrum in detail; to determine the characteristic spectral regions for manifestation of vibrations that pertain in form to such structural fragments of the molecule as the anthraquinone fragment, the nitrogen-containing ring, and the ring that embodies a hydrogen bond; and to obtain information on the sensitivity of vibrations to chlorination of indanthrone. The features that have been revealed have the character of a spectrum/structure correlation and can be used for analytical purposes.K. A. Timiryazev Agricultural Academy. Scientific-Research Institute of Physical Problems. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 1, pp. 190–196, January–February, 1993.     

Computer system for structure recognition of polyatomic molecules by i.r., n.m.r., u.v. and m.s. methods

A system of algorithms and programs for the recognition of the structures of polyatomic molecules by means of i.r., n.m.r., u.v. and mass spectra is described. Examples of structures identified are cited. The results are promising and suggest that the system could be used for the identification of complex organic compounds.     

Conjugation enhancement of intramolecular exciton migration in poly(p-phenylene ethynylene)s

Efficient energy migration in conjugated polymers is critical to their performance in photovoltaic, display, and sensor devices. The ability to precisely control the polymer conformation is a key issue for the experimental investigations and deeper understanding of the nature of this process. We make use of specially designed iptycene-containing poly(p-phenylene ethynylene)s that display chain-extended conformations when dissolved in nematic liquid crystalline solvents. In these solutions, the polymers show a substantial enhancement in the intrachain exciton migration rate, which is attributed to their increased conjugation length and better alignment. The organizational enhancement of the energy transfer efficiency, as determined by site-selective emission from lower energy traps at the polymer termini, is accompanied by a significant increase of the fluorescence quantum yield. The liquid crystalline phase is a necessary requirement for these phenomena to occur, and when the temperature was increased above the nematic-isotropic transition, we observed a dramatic reduction of the energy transfer efficiency and fluorescence quantum yield. The ability to improve the exciton migration efficiency through precise control of the polymer structure with liquid crystalline solutions demonstrates the importance of a polymer's conformation for energy transfer, and provides a way to improve the energy transporting performance of conjugated polymers.     

Investigation into the nature of intermolecular and ion—molecular interactions in H-groups of hydroxyl-containing compounds and calculation of vibration frequencies for A-H and H⋯X bonds using the anharmonic approach

Quantum chemistry calculation methods are used to study the H-bond formation in ion—molecular and molecular complexes of hydroxyl-containing compounds. The effect of electrostatic fields of electron donors and acceptors on the H-bond stability and the frequency of OH valence vibrations is studied. Charge transfer effects are analyzed. Potential surface parameters for complexes are calculated and the results used to calculate vibration frequencies for fundamental transitions and the first overtones for valence A-H and H?X vibrations in multiatomic models using the anharmonic approximation.