Singular terms of helicity amplitudes at one loop in QCD and the soft limit of the cross sections of multi-parton processes

We describe a general method that enables us to obtain all the singular terms of helicity amplitudes of n-parton processes at one loop. The algorithm uses helicity amplitudes at tree level and simple color algebra. We illustrate the method by calculating the singular part of the one-loop helicity amplitudes of all 2 → 3 parton subprocesses. The results are used to derive the soft gluon limit of the cross sections of all 2 → 4 parton scattering subprocesses which provide a useful initial condition for the angular ordering approximation to coherent multiple soft gluon emission, incorporated in existing Monte Carlo simulation programs.     

Globally Linked Pairs of Vertices in Equivalent Realizations of Graphs

A two-dimensional framework (G,p) is a graph G = (V,E) together with a map p: V → ℝ². We view (G,p) as a straight line realization of G in ℝ². Two realizations of G are equivalent if the corresponding edges in the two frameworks have the same length. A pair of vertices {u,v} is globally linked in G if %and for all equivalent frameworks (G,q), the distance between the points corresponding to u and v is the same in all pairs of equivalent generic realizations of G. The graph G is globally rigid if all of its pairs of vertices are globally linked. We extend the characterization of globally rigid graphs given by the first two authors [13] by characterizing globally linked pairs in M-connected graphs, an important family of rigid graphs. As a byproduct we simplify the proof of a result of Connelly [6] which is a key step in the characterization of globally rigid graphs. We also determine the number of distinct realizations of an M-connected graph, each of which is equivalent to a given generic realization. Bounds on this number for minimally rigid graphs were obtained by Borcea and Streinu in [3].     

Synthesis of cephalosporins carrying isoxazolyl acetamido and related side chains

Starting from 3,5-dimethylisoxazole the carboxylic acids I and V, the amino acids VIII (L-) and IX (D-), and the ureido acids X (L-) and XI (D-) were prepared, which were used for the synthesis of the new cephalosporins XVIIb, XXa-c (L-), and XXIb (D-). Thein vitro antibacterial activity of these semi-synthetic antibiotics was studied. The resorption of XVIIb was investigated in mice.Research Group for Antibiotics of the Hungarian Academy of Sciences, H-4010 Debrecen, P.O. Box 70, Hungary. Published in Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1524–1535, November, 1998.     

The reaction of epibromohydrin with hydroxyquinazolin-2-(1H)one derivatives. Novel oxazine formation

Epibromohydrin was found to react with 7-hydroxy-2-methylpyrrolo[1,2-c]quinazolin-5(6H)-one ( 4 ) in the presence of sodium hydroxide to form the novel oxazine 5 . The structure of compound 5 was proven by cmr and pmr analysis.     

Solution dynamics and stability of lanthanide(III) (S)-2-(p-nitrobenzyl)DOTA complexes

Addition of a benzyl substituent to the macrocyclic ring of DOTA has a substantial impact on the conformational ring flipping motion of the macrocycle in the resulting LnDOTA complexes. The p-NO2-benzyl substituent in the Ln(p-NO2-Bn-DOTA)- complexes lies in an equatorial position and effectively "locks" the conformation of the ring into the deltadeltadeltadelta configuration. The presence of the p-NO2-benzyl group also increases the population of the square antiprismatic (SAP) coordination isomer for all Ln(p-NO2-Bn-DOTA)- complexes relative to that seen for the respective LnDOTA- complexes. Despite this increase in SAP isomer population, the rate of water exchange in these complexes remains comparatively fast. The kinetic and thermodynamic stabilities of the Ln(p-NO2-Bn-DOTA)- complexes are also slightly lower than the corresponding LnDOTA- complexes but appear to be sufficiently high for in vivo use.     

Small-molecule and mutational analysis of allosteric Eg5 inhibition by monastrol

Background  

A recent crystal structure of monastrol in a ternary complex with the kinesin Eg5 motor domain highlights a novel, induced-fit drug binding site at atomic resolution. Mutational obliteration of the monastrol binding site results in a monastrol-resistant, but otherwise catalytically active Eg5 motor domain. However, considering the conformational changes at this site, it is unclear what specific interactions stabilize the interaction between monastrol and the Eg5 motor domain.     

Photo-triggered hydrogen atom transfer from an iridium hydride complex to unactivated olefins

Many photoactive metal complexes can act as electron donors or acceptors upon photoexcitation, but hydrogen atom transfer (HAT) reactivity is rare. We discovered that a typical representative of a widely used class of iridium hydride complexes acts as an H-atom donor to unactivated olefins upon irradiation at 470 nm in the presence of tertiary alkyl amines as sacrificial electron and proton sources. The catalytic hydrogenation of simple olefins served as a test ground to establish this new photo-reactivity of iridium hydrides. Substrates that are very difficult to activate by photoinduced electron transfer were readily hydrogenated, and structure–reactivity relationships established with 12 different olefins are in line with typical HAT reactivity, reflecting the relative stabilities of radical intermediates formed by HAT. Radical clock, H/D isotope labeling, and transient absorption experiments provide further mechanistic insight and corroborate the interpretation of the overall reactivity in terms of photo-triggered hydrogen atom transfer (photo-HAT). The catalytically active species is identified as an Ir(ii) hydride with an Ir^II–H bond dissociation free energy around 44 kcal mol⁻¹, which is formed after reductive ³MLCT excited-state quenching of the corresponding Ir(iii) hydride, i.e. the actual HAT step occurs on the ground-state potential energy surface. The photo-HAT reactivity presented here represents a conceptually novel approach to photocatalysis with metal complexes, which is fundamentally different from the many prior studies relying on photoinduced electron transfer.

Upon irradiation with visible light, an iridium hydride complex undergoes hydrogen atom transfer (HAT) to unactivated olefins in presence of a sacrificial electron donor and a proton source.     

Evaluation of a dual electrospray ionization/atmospheric pressure chemical ionization source at low flow rates (∼50 µL/min) for the analysis of both highly and weakly polar compounds

The atmospheric pressure ionization (API) source for a commercial mass spectrometer was modified to operate as a dual source in both the electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) techniques by simultaneously utilizing the electrospray probe and the corona discharge needle. A switching box was designed to operate in either manual or programmable modes to permit rapid switching between ionization techniques without changing sources, probes, or breaking vacuum. The source can be operated using the following ionization techniques: ESI only, APCI only, ESI/APCI simultaneously, and ESI/APCI alternatingly. The optimum operating conditions for these ionization techniques were similar to the manufacturer’s original specifications except that the APCI flow rate was lower (～50 µL/min versus 1000 µL/min) and externally heated nebulizing gas was found to be desirable. A four-component mixture, introduced by flow injection, was used to demonstrate the versatility of the dual ESI/APCI source.