Temperature Dependence of the Refractive Indices of Doped K2SO4 Crystals

Journal of Applied Spectroscopy - The temperature dependence of the refractive indices of K2SO4 with copper impurity was investigated. It was found that introduction of the copper impurity leads to...     

Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

Approximate inverse computation using Frobenius inner product

Parallel preconditioners are presented for the solution of general linear systems of equations. The computation of these preconditioners is achieved by orthogonal projections related to the Frobenius inner product. So, min_M∈??∥AM?I∥ _F and matrix M₀∈?? corresponding to this minimum (?? being any vectorial subspace of ??_n(?)) are explicitly computed using accumulative formulae in order to reduce computational cost when subspace ?? is extended to another one containing it. Every step, the computation is carried out taking advantage of the previous one, what considerably reduces the amount of work. These general results are illustrated with the subspace of matrices M such that AM is symmetric. The main application is developed for the subspace of matrices with a given sparsity pattern which may be constructed iteratively by augmenting the set of non‐zero entries in each column. Finally, the effectiveness of the sparse preconditioners is illustrated with some numerical experiments. Copyright © 2002 John Wiley & Sons, Ltd.     

FEM study of palladium and molybdenum clusters on an alumina covered field emitter

Palladium and molybdenum polycrystalline layers (clusters) have been deposited in a stainless steel UHV system onto a layer of alumina (Al₂O₃). This layer has been prepared by high temperature oxidation of an aluminium layer. The interaction of this system with nitrogen has been investigated at room temperature by an FEM technique. Under these conditions nitrogen spillover from molybdenum to palladium has been observed.     

Aziridinylketones and their cyclic anils. 12

We have measured the PMR spectra of 5, 7-diaryl-1, 4-diazabicyclo[4. ].O]hept-4-enes. We have studied the structure of the 5-(4-nitrophenyl)-7-phenyl derivative by x-ray diffraction. We show that the six-membered heterocycle has the half-chair form. The 6-H and 7-H protons of the aziridine ring are trans, while the 7-aryl is exo relative to the six-membered ring. Introduction of substituents into the aromatic ring has practically no effect on the geometry of the bicycle.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1117–1124, August, 1994.For Communication 11, see [1].     

Methylphosphonothionates of N-(β-hydroxypropyl)anabasine — Synthesis,structure, and sensitivity of cholinesterases to them

The synthesis has been effected of alkyl anabasinoprop-2-yl and alkyl piperidinoprop-2-yl methylphosphonothionates. It has been shown by¹H,¹³C and³¹P NMR spectroscopies that the anabasine derivatives exist in solution as four diastereomeric forms. The kinetics of the interaction of the compounds synthesized with two types of cholinesterases has been studied.A. S. Sadykov Institute of Bioorganic Chemistry, Academy of Sciences of the Republic of Uzbekistan, Tashkent, Fax 627071. Translated from Khimiya Prirodnykh Soedinenii, No. 1, pp. 70–74, January–February, 1994.     

Recursive partition and amalgamation with the exponential family: Theory and applications

The theory of tree-growing (RECPAM approach) is developed for outcome variables which are distributed as the canonical exponential family. The general RECPAM approach (consisting of three steps: recursive partition, pruning and amalgamation), is reviewed. This is seen as constructing a partition with maximal information content about a parameter to be predicted, followed by simplification by the elimination of ‘negligible’ information. The measure of information is defined for an exponential family outcome as a deviance difference, and appropriate modifications of pruning and amalgamation rules are discussed. It is further shown how the proposed approach makes it possible to develop tree-growing for situations usually treated by generalized linear models (GLIM). In particular, Poisson and logistic regression can be tree-structured. Moreover, censored survival data can be treated, as in GLIM, by observing a formal equivalence of the likelihood under random censoring and an appropriate Poisson model. Three examples are given of application to Poisson, binary and censored survival data.