Qualitative comparison between the quantum calculations and electrospray mass spectra o complexes of polyammonium macrotricyclic ligands with dicarboxylic acids

The host-guest interactions play a very important role in chemical and biological processes. It is therefore important to be able to characterize these complexes. Electrospray mass spectrometry can be used to characterize the complex formation. It provides information on the mass and the charge of these ionic complexes. In this article, we show that the use of ab initio and semiempirical calculations, in addition to the results obtained by electrospray mass spectrometry, reveal to be a promising tool for the study of these noncovalent complexes. In this article, host-guest complexes formed by macropolycyclic polyammonium host molecules and dicarboxylic acids are studied.     

Effect of cyclobutane carbonitrile rings on the glass transition temperature of vinyl copolymers

A wide compositional range of copolymers of 1-cyclobutene carbonitrile (CBCN) and 1-bicyclobutance carbonitrile (BBCN) with common vinyl monomers was prepared in order to study systematically the effect of cyclobutane carbonitrile ring incorporation on the glass transition temperature (T_g). In general, the T_g's of the copolymers are increased in proportion to the weight percent of the small-ring monomer incorporated, but the 1,2-mode of incorporation raises T_g more than the 1,3-mode. Attempts were made to correlate data with quantitative T_g–composition relationships (Fox–Johnston equations). Prediction for nitrile homopolymer T_g's are compared with literature values.     

Easy and effective method to produce functionalized particles for cellular uptake

In this contribution, a versatile approach for the synthesis of functionalized particles for drug delivery is presented, using two nonaggressive standardized procedures. The first procedure considered is the functionalization of an azido‐terminated α‐norbornenyl poly(ethylene oxide) (PEO) macromonomer with an alkyne‐containing active molecule via the copper catalyzed azide alkyne cycloaddition, click type reaction. The functionalized macromonomer is then polymerized by Ring‐Opening Metathesis Polymerization (ROMP) in dispersion to form functionalized particles. The second procedure consists in synthesizing particles by ROMP in dispersed media of norbornene with azido‐terminated α‐norbornenyl PEO macromonomer. The ROMP was initiated by the first generation Grubbs catalyst. Such functionalized core‐shell particles have stealthy properties due to their PEO shell and can be viewed as universal nanocarriers on which any alkyne‐modified active molecule can be grafted by click chemistry. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2013     

Empty region graphs

A family of proximity graphs, called Empty Region Graphs (ERG) is presented. The vertices of an ERG are points in the plane, and two points are connected if their neighborhood, defined by a region, does not contain any other point. The region defining the neighborhood of two points is a parameter of the graph. This way of defining graphs is not new, and ERGs include several known proximity graphs such as Nearest Neighbor Graphs, β-Skeletons or Θ-Graphs. The main contribution is to provide insight and connections between the definition of ERG and the properties of the corresponding graphs.We give conditions on the region defining an ERG to ensure a number of properties that might be desirable in applications, such as planarity, connectivity, triangle-freeness, cycle-freeness, bipartiteness and bounded degree. These conditions take the form of what we call tight regions: maximal or minimal regions that a region must contain or be contained in to make the graph satisfy a given property. We show that every monotone property has at least one corresponding tight region; we discuss possibilities and limitations of this general model for constructing a graph from a point set.     

Every Large Point Set contains Many Collinear Points or an Empty Pentagon

We prove the following generalised empty pentagon theorem for every integer ℓ ≥ 2, every sufficiently large set of points in the plane contains ℓ collinear points or an empty pentagon. As an application, we settle the next open case of the “big line or big clique” conjecture of Kára, Pór, and Wood [Discrete Comput. Geom. 34(3):497–506, 2005].     

Structure of an exploding laser-produced plasma

We describe the first-ever volumetric, time-resolved measurements performed with a moving probe within an expanding dense plasma, embedded in a background magnetized plasma. High-resolution probe measurements of the magnetic field and floating potential in multiple 2D cut planes combined with a 1 Hz laser system reveal complex three-dimensional current systems within the expanding plasma. Static (ωreal=0) flutelike density striations are observed at the leading edge of the plasma, which are correlated to variations in the current layer at the edge of the expanding plasma.     

Push-through direct injection NMR: an optimized automation method applied to metabolomics

There is a pressing need to increase the throughput of NMR analysis in fields such as metabolomics and drug discovery. Direct injection (DI) NMR automation is recognized to have the potential to meet this need due to its suitability for integration with the 96-well plate format. However, DI NMR has not been widely used as a result of some insurmountable technical problems; namely: carryover contamination, sample diffusion (causing reduction of spectral sensitivity), and line broadening caused by entrapped air bubbles. Several variants of DI NMR, such as flow injection analysis (FIA) and microflow NMR, have been proposed to address one or more of these issues, but not all of them. The push-through direct injection technique reported here overcomes all of these problems. The method recovers samples after NMR analysis, uses a "brush-wash" routine to eliminate carryover, includes a procedure to push wash solvent out of the flow cell via the outlet to prevent sample diffusion, and employs an injection valve to avoid air bubbles. Herein, we demonstrate the robustness, efficiency, and lack of carryover characteristics of this new method, which is ideally suited for relatively high throughput analysis of the complex biological tissue extracts used in metabolomics, as well as many other sample types. While simple in concept and setup, this new method provides a substantial improvement over current approaches.