Hydrogen-bonded coordination network in crystal structures of [Cu(3-PM)4Cl2] and [Cu(4-PM)4Cl]Cl, (PM = pyridylmethanol)

The crystal and molecular structures of [Cu(3-PM)₄Cl₂] (1) and [Cu(4-PM)₄Cl]Cl (2) have been determinated by X-ray crystallography. Complex 1 crystallizes in the triclinic system, space group P–1, with lattice parameters a = 7.972(2) Å, b = 8.293(2) Å, c = 10.707(2) Å, = 105.73(3)°, = 90.04(3)°, = 110.38(3)°, and Z = 1 at 100 K. The coordination geometry of each Cu atom is approximately octahedral formed by four nitrogen atoms of pyridine rings of 3-pyridylmethanol molecules in the equatorial plane and two chlorine atoms occupying the axial positions. The O—HsO, C—HsCl, and O—HsCl intermolecular hydrogen bonds and s stacking link the molecules in 3-D hydrogen-bonded coordination network. Complex 2 crystallizes in the tetragonal system, space group P4/n, with lattice parameters a = 10.464(1) Å, c = 11.339(2) Å, and Z = 2 at 217 K and a = 10.352(1) Å, c = 11.201(2) Å, and Z = 2 at 293 K. The coordination geometry of Cu atom in the [Cu(4-PM)₄Cl]⁺ ion is approximately square pyramidal formed by four nitrogen atoms of pyridine rings of 4-pyridylmethanol molecules in equatorial plane and one chlorine atom in axial position. The O—HsCl and C—HsCl intermolecular hydrogen bonds link the molecules in 2-D hydrogen-bonded coordination network.     

A remark on the conjecture of Erdös, Faber and Lovász

The celebrated Erd?s, Faber and Lovász Conjecture may be stated as follows: Any linear hypergraph on ν points has chromatic index at most ν. We show that the conjecture is equivalent to the following assumption: For any graph , where ν(G) denotes the linear intersection number and χ(G) denotes the chromatic number of G. As we will see for any graph G = (V, E), where denotes the complement of G. Hence, at least G or fulfills the conjecture.      

The Conley index over a base

We construct a generalization of the Conley index for flows. The new index preserves information which in the classical case is lost in the process of collapsing the exit set to a point. The new index has most of the properties of the classical index. As examples, we study a flow with a knotted orbit in , and the problem of continuing two periodic orbits which are not homotopic as loops.

     

Development of a quantitative, validated capillary electrophoresis-time of flight-mass spectrometry method with integrated high-confidence analyte identification for metabolomics

A CE-MS method was developed and validated for the quantitative analysis of negatively charged metabolites by making use of the high mass accuracy and the quantitation capabilities of a TOF mass analyzer in combination with automated feature extraction and database search. Metabolites of the central carbon metabolism were quantified with an LOD and lower LOQ (LLOQ) of 0.2-2 and 1-4 microM, respectively. The method was used to elucidate metabolic changes in the Escherichia coli deletion mutant PntAB-UdhA that lacks nicotinamide nucleotide transhydrogenase function, under both stationary and exponential growth conditions. The reproducibility of metabolite extraction and CE-TOF-MS analysis ranged from 3.7 to 22.7 and 7.9 to 22.6%, respectively, while the biological variance was 3.4-31.3%. We observed significant differences in metabolite abundance, particularly in the citrate cycle, between wild-type and mutant E. coli. Overall, more than 600 features were found by automated feature detection, which resulted in approximately 150 high-confidence metabolite identifications. Concomitant analyses with two different GC-MS methods allowed not only crossvalidation of the quantitative results obtained by the various methods, but also led to a more comprehensive coverage of the E. coli metabolome.     

Analysis of the periodic solutions of a smooth and discontinuous oscillator

In this paper, the periodic solutions of the smooth and discontinuous (SD) oscillator, which is a strongly irrational nonlinear system are discussed for the system having a viscous damping and an external harmonic excitation. A four dimensional averaging method is employed by using the complete Jacobian elliptic integrals directly to obtain the perturbed primary responses which bifurcate from both the hyperbolic saddle and the non-hyperbolic centres of the unperturbed system. The stability of these periodic solutions is analysed by examining the four dimensional averaged equation using Lyapunov method. The results presented herein this paper are valid for both smooth ( α > 0) and discontinuous ( α = 0) stages providing the answer to the question why the averaging theorem spectacularly fails for the case of medium strength of external forcing in the Duffing system analysed by Holmes. Numerical calculations show a good agreement with the theoretical predictions and an excellent efficiency of the analysis for this particular system, which also suggests the analysis is applicable to strongly nonlinear systems.     

Non-linear modal analysis for beams subjected to axial loads: Analytical and finite-element solutions

A rigorous derivation of non-linear equations governing the dynamics of an axially loaded beam is given with a clear focus to develop robust low-dimensional models. Two important loading scenarios were considered, where a structure is subjected to a uniformly distributed axial and a thrust force. These loads are to mimic the main forces acting on an offshore riser, for which an analytical methodology has been developed and applied. In particular, non-linear normal modes (NNMs) and non-linear multi-modes (NMMs) have been constructed by using the method of multiple scales. This is to effectively analyse the transversal vibration responses by monitoring the modal responses and mode interactions. The developed analytical models have been crosschecked against the results from FEM simulation. The FEM model having 26 elements and 77 degrees-of-freedom gave similar results as the low-dimensional (one degree-of-freedom) non-linear oscillator, which was developed by constructing a so-called invariant manifold. The comparisons of the dynamical responses were made in terms of time histories, phase portraits and mode shapes.     

The cyber infrastructure initiative for rheology

A new cyber infrastructure for rheology (CIR) has the potential of integrating the diverse rheological knowledge of experts around the world. In a multi-disciplinary effort, experts in specialized topics of rheology began to write CIR-modules that seamlessly merge into a general code so that it can be used by a wide range of engineers and scientists. At the center of CIR is a platform operating system that connects a wide range of dedicated software modules. These CIR-modules perform calculations and return the corresponding results to a central graphics screen. The computer platform allows the detailed analysis of experimental data, the communication of data, and the prediction of rheological material functions from a wide range of theories in rheology. Rheologists can access each other’s experimental results, make predictions with each other’s theories and simulate with each other’s computer codes. Through such collaboration, seemingly disparate theories and experimental observations can be linked and taken to their limits, thereby leading to unexpected insights and new questions. Beyond the pool of experts, CIR will draw industrial users into the rheology discussion. Easy-to-use CIR-tools will allow industrial rheologists to adjust rapidly to the changing needs and the pressure to obtain short-term solutions in a competitive environment. CIR has the potential of generating ideas for novel materials and novel manufacturing methods. At the same time, it will supply the tools to examine ideas quantitatively and to push these ideas even further. User-friendly methods are essential not only for research and application, but also for the teaching of rheology. We envision tools that allow a student to move seamlessly and rapidly between experimental data and the most advanced rheological theories, simulations, and modeling of applications. In-depth data analysis and evaluation of theory should become easy enough to be performed after reasonable training and without relying on over-simplifications. This will enable the student to reach a deeper understanding of rheology and to appreciate the significance that rheology has in technical applications. Even untrained talent may get introduced quickly into advanced concepts of rheology.Presented at the Annual Meeting of European Society of Rheology, Grenoble, April 2005     

A systematic study of the hydration and drying process of silica xerogels using Cu(II) EPR spectroscopy

Journal of Sol-Gel Science and Technology - The influence of the hydration and drying process on the line shape and signal intensity of the electron paramagnetic resonance spectra recorded from...     

Design and synthesis of a potential SH2 domain inhibitor bearing a stereodiversified 1,4-cis-enediol scaffold

Synthesis of a potential Src family SH2 domain inhibitor incorporating a 1,4-cis-enediol scaffold is reported. The synthetic route offers straightforward and highly selective access to the enediol and its associated chiral centers. Key steps include stereocontrolled syn-aldol coupling, amide alkynylation, and asymmetric ketone reduction.