Plasmid DNA isolation using amino-silica coated magnetic nanoparticles (ASMNPs)

A simple and efficient approach for the rapid isolation of plasmid DNA from crude cell lysates has been described. The approach took advantage of the amino-modified silica coated magnetic nanoparticles (ASMNPs) with positive zeta potential at neutral pH and superparamagnetism under the external magnetic fields. As a demonstration, the pEGFP-N3 plasmid has been concentrated and isolated from the E. coli DH5α transformed with pEGFP-N3 plasmid through electrostatic binding between the positive charge of the amino group of ASMNPs and the negative charge of the phosphate groups of the plasmid DNA. Then the pEGFP-N3 plasmid has been released easily and quickly from the pEGFP-N3 plasmid-ASMNPs complexes with 3 M NaCl. The entire procedure could be carried out by the aid of external magnetic fields in 15 min and eliminate the need of phenol, cesium chloride gradients or other noxious reagents and complexes operation. Moreover, the pEGFP-N3 plasmid obtained by this approach retains biological activity that can be suitable for restriction enzyme digestion and cells transfection with expression of green fluorescence protein.     

Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)2.

Sulfur diisocyanate is generated from a heterogeneous reaction of gaseous sulfur dichloride with silver cyanate and studied for the first time in the gas phase. Combined with quantum chemical calculations, the electronic structure is characterized by photoelectron spectroscopy (PES). Simultaneously, an investigation of the possible ionization and dissociation processes for the molecular cation is presented based on experimental soft ionization mass spectrometry. From the calculated bond-dissociation energies, the dissociation pathway is determined. S(NCO)2+ undergoes 1,3-sigmatropic rearrangement with a smaller barrier height (9.9 kcal mol(-1)) than the neutral counterpart. Thus, the 1,3-sigmatropic rearrangement is preferred for the molecular cation, and OCNCO+ and NS+ is produced by subsequent dissociation of the rearrangement product. The analysis agrees very well with the experimental mass spectrum.     

Influence of organic bases on constructing 3D photoluminescent open metal-organic polymeric frameworks

Four three-dimensional non-interpenetrating open coordination frameworks constructed from the CTC ligand (CTC =cis,cis-1,3,5-cyclohexanetricarboxylate) coordinated to metal ions (Mn(II) and Cd(II)): Mn(3)(CTC)(2)(DMF)(2)(1); Cd(3)(CTC)(2)(H(2)O)(3).H(2)O (2); Cd(3)(CTC)(2)(4,4'-bpy)(2)(EG)(2)(3); Cd(3)(CTC)(2)(mu(2)-hmt)(DMF)(C(2)H(5)OH)(H(2)O).2H(2)O (4)(DMF = dimethylformamide and EG = ethylene glycol) have been synthesized by slow evaporation of DMF-C(2)H(5)OH-H(2)O solutions of M(II)(Mn(II) or Cd(II)) and CTC in the presence of the organic bases TEA (triethylamine), TEA, 4,4'-bpy (4,4'-bipyridine) and hmt (hexamethylenetetramine), respectively, and structurally characterized by X-ray crystallography. The polymer constructed by CTC and Mn(II) exhibits a 3-D architecture with 5 x 9 A channels; the polymer formed by CTC and Cd(II) exists a 3-D extended framework with 9 x 9 A channels; wave-like sheet subunits of the polymer are upheld by 4,4'-bpy ligands resulting in a 3-D framework with 4 x 10 A channels; two-fold alternate sheet subunits of the polymer are interlinked by mu(2)-hmt ligands to form a novel 3-D architecture with 7 x 8 A channels. Polymers exhibit their strongest excitation peaks at 391, 390 and 394 nm, respectively, and their main strong emission peaks are at 543, 460 (with a shoulder peak at about 570 nm) and 557 nm, respectively.     

Gaseous nitryl azide N4O2: A joint theoretical and experimental study

Gaseous nitryl azide N₄O₂ is generated by the heterogeneous reaction of gaseous ClNO₂ with freshly prepared AgN₃ at −50 °C. The geometric and electronic structure of the molecule in the gas phase has been characterized by in situ photoelectron spectroscopy (PES) and quantum chemical calculations. The experimental first vertical ionization energy of N₄O₂ is 11.39 eV, corresponding to the ionization of an electron on the highest occupied molecular orbital (HOMO) {4a″(π_{nb(N4–N5–N6)})}⁻¹. An apparent vibrational spacing of 1600 ± 60 cm⁻¹ (ν_asO1N2O3) on the second band at 12.52 eV (π_{nb(O1–N2–O3)}) further confirms the preference of energetically stable chain structure in the gas phase. To complement the experimental results, the potential-energy surface of this structurally novel transient molecule is discussed. Both calculations and spectroscopic results suggest that the molecule adopts a trans-planar chain structure, and a five-membered ring decomposition pathway is more favorable.     

Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics

In this paper, we used bond-length equalization, aromatic stabilization energies (ASE) and nucleus-independent chemical shifts (NICS), calculated with (density functional theory) B3LYP levels at the 6-311+G^** basis set, to evaluate the aromaticity of a set of 38 five-member planar π-electron aromatic systems: sila-, aza- and phospha- derivatives and their parent systems. The result revealed statistically significant correlations among the above three criteria, and the order of aromaticity of the whole set was: Aza- derivatives rings > Phospha- derivatives rings > Sila- derivatives rings > Carbon-containing rings; NICS(0.6) and NICS(0.8) had the same results in evaluating the order of aromaticity in our case.     

活性位高度暴露的钴/氮/碳电催化剂的构建及氧还原性能研究

金属/氮/碳催化剂（M/N/C，M=Fe、Co等）是最有发展前景的非贵金属电催化剂之一，其性能依赖于催化剂表面的活性物种密度.通过常规的热解含氮前驱物与金属盐的方法制得的催化剂往往存在金属活性物种被包埋而不能有效利用的缺点.考虑到石墨相氮化碳（g-C₃N₄）富含类吡啶氮和亚纳米孔腔结构，将g-C₃N₄包覆在高导电性碳纳米笼（hCNC）表面，进而利用表层g-C₃N₄的配位和限域作用锚定大量Co²⁺离子，获得的Co/g-C₃N₄/hCNC复合物经热解后形成了活性位高度暴露、导电性好、孔结构丰富的Co/N/C催化剂.800℃热解得到的最优化催化剂在碱性介质中展现出优异氧还原活性，其起始电位（0.97 V）与商业Pt/C催化剂相当，且抗甲醇干扰性能和稳定性优异.此项研究提供了一种构建具有高度暴露活性位的M/N/C催化剂的有效策略.     

Berechnung der Bandstruktur vom Vanadiumcarbid VC

Zusammenfassung Die Bandstruktur von stöchiometrischem Vanadiumcarbid VC wird mit Hilfe der quasi-selbstkonsistenten APW-Methode ermittelt. Als Austauschpotential wird ein parametrisiertes Slatersches Austauschpotential verwendet. Die Energie-Eigenwerte werden für 256k-Punkte in der 1. Brillouin-Zone berechnet. Zur Berechnung der Zustandsdichte werden weitere Energiewerte (für insgesamt 16384k-Punkte) nach der LCAO-Interpolationsmethode von Slater und Koster bestimmt und mit diesen die Zustandsdichte ermittelt. Die partiellen LCAO-Zustandsdichten zeigen weitgehende Übereinstimmung mit den APW-Charakterdichten und geben Aufschluß über denl-Charakter der Energiebänder. Die Ladungsverteilung im Kristall weist auf eine Ladungsüberführung vom Vanadium zum Kohlenstoff und damit auf eine gewisse Ionizität der Verbindung VC hin.

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Calculation of the band structure of vanadium carbide VC

The energy band structure of stoichiometric VC has been calculated by the quasi-self-consistent APW method. For the exchange potential a parametrized Slater-free-electron approximation has been used. The energy eigenvalues have been calculated for 256k-points in the first Brillouin zone. Further energy values (for a total number of 16384k-points) have been obtained by the LCAO interpolation method of Slater and Koster. From these energy values the density-of-states histogram has been calculated. The partial LCAO-densities-of-states are largely in agreement with the APW-character-densities. Both quantities give information about thel-character of the energy bands. The charges in the APW-spheres indicate a charge transfer from vanadium to carbon.

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Résumé La structure des bandes énergétiques du VC de composition stoichiométrique a été calculée par la méthode APW quasiautoconsistante. On s'est servi d'un potentiel d'échange paramétrisé selon Slater. Les eigen-valeurs d'énergie sont déterminées pour 256 pointsk dans la premiere zone de Brillouin. Pour dériver la densité d'états énergétiques ainsi que les densités d'états partielles (densités d'états du caractère 2s, 2p et3d) des valeurs d'énergie pour d'autres pointsk (en somme 16384) sont trouvées avec l'aide de la méthode d'interpolation LCAO de Slater et Koster. Il n'y a pas des différences significantes entre ces quantités et les densités des caractèresl calculées directement par la méthode APW. Des densités d'états partielles on peut dériver le caractèrel des bandes énergétiques.De la distribution des charges dans le cristal résulte un transfer de charge du vanadium au carbon ce qui signifie que le VC possède une certaine ionicité.

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Dem Gedenken an Herrn Prof. Dr. K. H. Hansen gewidmet.

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Dem Jubiläumsfonds der österreichischen Nationalbank sind wir für die gewährte finanzielle Unterstützung zu großem Dank verpflichtet. Herrn Prof. Dr. H. Nowotny danken wir für die Förderung, die er dieser Arbeitsrichtung angedeihen läßt. Die große Hilfe von Herrn Dr. K. Schwarz, University of Florida, Gainesville, wird dankbar anerkannt.     

A new quantum group associated with a ‘nonstandard’ braid group representation

A new quantum group is derived from a nonstandard braid group representation by employing the Faddeev-Reshetikhin-Takhtajan constructive method. The classical limit is not a Lie superalgebra, despite relations like x ²–y ²=0. We classify all finite-dimensional irreducible representations of the new Hopf algebra and find only one- and two-dimensional ones.     

Assay development and high-throughput screening of caspases in microfluidic format

Caspase proteases are familiar targets in drug discovery. A common format for screening to identify caspase inhibitors employs fluorogenic or colorimetric tetra-peptide substrates in 96, 384, or 1536 -well microtiter plates. The primary motivation for increasing the number of wells per plate is to reduce the reagent cost per test and increase the throughput of HTS operations. There are significant challenges, however, to moving into or beyond the 1536-well format, such as submicroliter liquid handling, liquid evaporation, increased surface area-to-volume ratios, and the potential for artifacts and interference from small air-borne particles such as lint. Therefore, HTS scientists remain keenly interested in technologies that offer alternatives to the ever-shrinking microtiter plate well. Microfluidic assay technology represents an attractive option that, in theory, consumes only subnanoliter volumes of reagents per test. We have successfully employed a microfluidic assay technology in fluorogenic screening assays for several caspase isoforms utilizing the Caliper Technologies Labchip platform. Caspase-3 is used as a representative case to describe microfluidic assay development and initial high-throughput screening results. In addition, microfluidic screening and plate-based screening are compared in terms of reagent consumption, data quality, and ease of operation.