Exchange and correlation effects in electronic excitations of Cu(2)O

State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu(2)O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band structure compares favorably with our present angle-resolved photoemission measurements. The excitonic effects based on these realistic band structure and screening provide a reliable optical absorption spectrum, which allows for a revised interpretation of its main structures.     

Non-Normal Pairs of Non-Euclidean Crystallographic Groups

Let be a non-Euclidean crystallographic group. is said tobe non-maximal if there exists a non-Euclidean crystallographicgroup ' such that ' and the dimension of the Teichmüllerspace of equals the dimension of the Teichmüller spaceof '. The full list of such pairs of groups is computed in thecase when is non-normal in '. The corresponding problem forFuchsian groups was solved by Singerman. 2000 Mathematics SubjectClassification 20H10 (primary), 30F10 (secondary).     

Ring graphs and complete intersection toric ideals

We study the family of graphs whose number of primitive cycles equals its cycle rank. It is shown that this family is precisely the family of ring graphs. Then we study the complete intersection property of toric ideals of bipartite graphs and oriented graphs. An interesting application is that complete intersection toric ideals of bipartite graphs correspond to ring graphs and that these ideals are minimally generated by Gröbner bases. We prove that any graph can be oriented such that its toric ideal is a complete intersection with a universal Gröbner basis determined by the cycles. It turns out that bipartite ring graphs are exactly the bipartite graphs that have complete intersection toric ideals for any orientation.     

Regioselective halogenation of pyridinium N-(benzoazynyl) aminides as a way to produce N-benzyl-α-aminobenzoazines

The halogenation of pyridinium N-(benzoazynyl) aminides with N-halosuccinimides provides a mild and regioselective method to functionalize the negatively charged diazine moiety in most cases. In some examples, however, formation of other products is explained. Finally, alkylation of the exocyclic nitrogen and reduction of the N–N bond provides a simple and straightforward strategy to obtain functionalized N-benzyl-benzoazynyl-α-amines.     

Application of a polarity parameter model to the separation of fat-soluble vitamins by reversed-phase HPLC

The retention behavior of a series of fat-soluble vitamins has been established on the basis of a polarity retention model: log k = (log k)(0) + p (P(m) (N) - P(s) (N)), with p being the polarity of the solute, P(m) (N) the mobile phase polarity, and (log k)(0) and P(m) (N) two parameters for the characterization of the stationary phase. To estimate the p-values of solutes, two approaches have been considered. The first one is based on the application of a QSPR model, derived from the molecular structure of solutes and their log P(o/w), while in the second one, the p-values are obtained from several experimental measurements. The quality of prediction of both approaches has also been evaluated, with the second one giving more accurate results for the most lipophilic vitamins. This model allows establishing the best conditions to separate and determine simultaneously some fat-soluble vitamins in dairy foods.     

First total synthesis and absolute configuration of naturally occurring (−)-hyacinthacine A7 and its (−)-1-epi-isomer

A convergent synthesis of the naturally occurring alkaloid (−)-hyacinthacine A₇, a glycosidase inhibitor of the pyrrolizidine class, is described. The homochiral starting material was tri-orthogonally protected DMDP 10, derived from d-fructose. Key steps of the synthesis were the carbon-chain lengthening at C(5′) in 10 to the α,β-unsaturated pyrrolidine ketone 12 and the one-pot construction of the bicyclic pyrrolizidine system of 13 and 14. Another key step was the partial inversion of the configuration at C(1) in 13 which led, after total deprotection, not only to the naturally occurring target molecule 9 but also to its (−)-1-epi-isomer 19.     

Simultaneous detection of molecular weight and activity of adenylate kinases after electrophoretic separation

Adenylate kinases (AKs) are ubiquitous monomeric phosphotransferases catalyzing the reversible reaction, AMP + MgATP = ADP + MgADP, which plays a pivotal role in the energetic metabolism. In vertebrates, six AK isoforms are known. In this work, we report the detection of many AK isoforms directly on gel or NC after separation by denaturing electrophoresis and electroblotting, by an optimized protocol for the enzyme detection. The method allows to clarify the apparent MW of most of those AK isozymes that follow the cited reaction, especially onto NC where bands are sharper due to the absence of protein diffusion. In contrast, GTP:AMP phosphotransferases are not detectable. AK activity from many sources can be detected in both its reaction courses; ATP production appears as dark-blue bands, while ADP formation appears as nonfluorescent bands over a fluorescent background, under long-wavelength UV light. We show that nondenaturing gel electrophoresis is not the first choice for AK activity detection. Our method is different from the preceding reports on AK activity detection in bacteria after native polyacrylamide gel separations, in the absence of SDS or methanol. The procedure is also quantitative, allowing to determine the amount of enzyme present in samples.     

Four‐terminal reducibility and projective‐planar wye‐delta‐wye‐reducible graphs

A graph is YΔY‐reducible if it can be reduced to a vertex by a sequence of series‐parallel reductions and YΔY‐transformations. Terminals are distinguished vertices, that cannot be deleted by reductions and transformations. In this article, we show that four‐terminal planar graphs are YΔY‐reducible when at least three of the vertices lie on the same face. Using this result, we characterize YΔY‐reducible projective‐planar graphs. We also consider terminals in projective‐planar graphs, and establish that graphs of crossing‐number one are YΔY‐reducible. © 2000 John Wiley & Sons, Inc. J Graph Theory 33: 83–93, 2000     

Simultaneous-fluorimetric methods for the determination of ammonia and urea by use of flow injection configurations with dual injection valves

Summary Two fluorimetric methods are proposed for the simultaneous determination of ammonia and urea based on the reaction of the former with o-phthalaldehyde/2-mercaptoethanol and on the use of a dual injection system in which the valves are coupled in series or in parallel. An enzymatic reactor converts urea into ammonia which is determined by the same reaction. These configurations provide very similar results with a linear determination range between 0.5 and 10.0 g ml^–1 and a sampling frequency of 60 h^–1. The proposed methods are very tolerant to foreign species commonly found in water, as shown by applying them to samples of different origins.