Density functional theory study of the hydrogen bond interaction between lactones, lactams, and methanol

The structure and relative stability of methanol complexes with various cyclic ketones, lactones, lactams, and N-methyl lactams from three- to seven-membered rings have been investigated using the density functional theory method. The geometries, harmonic frequencies, and energies were calculated at the B3LYP/6-311+G(d,p) level. Three stable structures, cis-a, cis-b, and trans, with respect to the ring oxygen (nitrogen) atom, were found to be local minima of the potential energy surface. For lactones and N-methyl lactams, the most stable structure is trans; it is stabilized, as in cyclic ketones, through the conventional hydrogen bond (HB) interaction between the basic carbonyl oxygen and the acidic methanolic hydrogen and an unconventional HB interaction between the methanolic oxygen and the CH hydrogen, in the alpha position of the carbonyl group. For unsubstituted lactams, the cis-a structure, stabilized through a HB interaction between the NH group and the methanol oxygen in addition to the conventional HB interaction, is the most stable. The topological properties of the electron density ratify the existence of conventional (N,O-H. . .O) and unconventional (C-H. . .O) hydrogen bonding. A good correlation was found between the HB distances and the electron density at the HB critical point. The unsubstituted lactams yield more stable complexes with methanol than N-methyl lactams, lactones, and cyclic ketones. In the most stable complexes, both components behave simultaneously as a HB donor and as a HB acceptor.     

Micro liquid chromatography coupled with evaporative light scattering detector at ambient and high temperature: optimization of the nebulization cell geometry

The recent developments in liquid chromatography (LC) are mainly dedicated to both system miniaturization (micro-, capillary-, and nano-LC) and analysis time decrease (fast-, and ultra-fast-LC). For the latter, several strategies can be used, and high temperature liquid chromatography (HTLC) seems very promising and easy to implement, especially in miniaturized system. In LC, the evaporative light scattering detector (ELSD) is considered an attractive alternative to conventional detector such as UV-vis due to its versatility and quasi-universality. Therefore, the compatibility of ELSD with micro-LC and micro-HTLC was investigated for several pharmaceutical compounds of interest. The nebulization process appeared to be the most critical parameter for performing the coupling and maintaining an efficient separation. Therefore, appropriate modifications in the nebulization cell geometry were brought to make ELSD fully compatible with micro-LC. The impact of optimized nebulization cell on chromatographic performance was evaluated in terms of efficiency and sensitivity. Finally, highly efficient, sensitive and fast separations of pharmaceutical drugs were performed with both techniques and the customized nebulization cell design.     

Do market share and efficiency matter for each other? An application of the zero-sum gains data envelopment analysis

Current studies that use traditional data envelopment analysis (DEA) neglect the 100% market share restriction. This study adopts zero-sum gains data envelopment analysis to measure the efficiency scores of securities firms (SFs) and indicates that the traditional DEA model underestimates the efficiency scores of inefficient SFs. This research analyses 266 integrated securities firms in Taiwan from 2001 to 2005 and employs three inputs (fixed assets, financial capital, and general expenses) and a single output (market share). The foreign-affiliated ownership of SFs positively affects the efficiency scores. The two-stage least squares procedure confirms that the market share and efficiency score simultaneously reinforce each other.     

Atomic structure of a thin silica film on a Mo(112) substrate: a two-dimensional network of SiO4 tetrahedra

The structure of a thin single crystalline SiO(2) film grown on Mo(112) has been studied by scanning tunneling microscopy, infrared reflection absorption spectroscopy, and x-ray photoelectron spectroscopy. In excellent agreement with the experimental results, density functional theory calculations show that the film consists of a two-dimensional network of corner sharing [SiO(4)] tetrahedra, with one oxygen of each tetrahedron binding to the protruding Mo atoms of the Mo(112) surface.     

Production of WZ events in pp collisions at square root(s) = 1.96 TeV and limits on anomalous WWZ couplings

We present results from a search for WZ production with subsequent decay to l nu l' l' (l and l' = e or mu) using 0.30 fb(-1) of data collected by the D0 experiment between 2002 and 2004 at the Fermilab Tevatron. Three events with WZ decay characteristics are observed. With an estimated background of 0.71 +/- 0.08 events, we measure the WZ production cross section to be 4.5(-2.6)(+3.8) pb, with a 95% C.L. upper limit of 13.3 pb. The 95% C.L. limits for anomalous WWZ couplings are found to be -2.0 < delta kappaZ < 2.4 for form factor scale lambda = 1 TeV, and -0.48 < lambdaZ < 0.48 and -0.49 < delta g(1)(Z) < 0.66 for lambda = 1.5 TeV.     

Measurement of inclusive differential cross sections for pp collisions at (square root)s = 1.96 TeV

We present measurements of the inclusive production cross sections of the Gamma(1S) bottomonium state in pp collisions at (square root)s = 1.96 TeV. Using the Gamma(1S) --> mu(+)mu(-) decay mode for a data sample of 159 +/- 10 pb(-1) collected by the D0 detector at the Fermilab Tevatron collider, we determine the differential cross sections as a function of the Gamma(1S) transverse momentum for three ranges of the Gamma(1S) rapidity: 0 < y(Gamma) < or = 0.6, 0.6 < y(Gamma) < or = 1.2, and 1.2 < y(Gamma) < or = 1.8.     

Measurement of the ratio of B+ and B0 meson lifetimes

The ratio of the B+ and B0 meson lifetimes was measured using data collected in 2002-2004 by the D0 experiment in Run II of the Fermilab Tevatron Collider. These mesons were reconstructed in B-->mu(+)nuD(*-)X decays, which are dominated by B0 and B-->mu(+)nuD 0X decays, which are dominated by B+. The ratio of lifetimes is measured to be tau(+)/tau(0)=1.080+/-0.016(stat)+/-0.014(syst).     

Search for anomalous heavy-flavor quark production in association with W bosons

We search for anomalous production of heavy-flavor quark jets in association with W bosons at the Fermilab Tevatron pp Collider in final states in which the heavy-flavor quark content is enhanced by requiring at least one tagged jet in an event. Jets are tagged using one algorithm based on semileptonic decays of b/c hadrons, and another on their lifetimes. We compare e+jets (164 pb(-1)) and mu+jets (145 pb(-1)) channels collected with the D0 detector at sqrt[s]=1.96 TeV to expectations from the standard model and set upper limits on anomalous production of such events.