Search results for "bond"
showing 10 items of 3527 documents
Isomer effects in fragmentation of Polycyclic Aromatic Hydrocarbons
2015
We have observed significant differences in the fragmentation patterns of isomeric Polycyclic Aromatic Hydrocarbon (PAH) cations following collisions with helium atoms at center-of-mass energies around 100 eV. This is in contrast to the situation at other collision energies or in photo-absorption experiments where isomeric effects are very weak and where the lowest-energy dissociation channels (H- and C2H2-loss) domihate in statistical fragmentation processes. In the 100 eV range, non-statistical fragmentation also competes and is uniquely linked to losses of single carbon atoms (CHx-losses). We find that such CHx-losses are correlated with the ionic ground state energy within a given group…
Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: Amide⋅⋅⋅Heteroarene π-Stacking Interactions and Chalcogen Bonding in the …
2016
We report an extensive "heteroarene scan" of triazine nitrile ligands of the cysteine protease human cathepsin L (hCatL) to investigate π-stacking on the peptide amide bond Gly67-Gly68 at the entrance of the S3 pocket. This heteroarene⋅⋅⋅peptide bond stacking was supported by a co-crystal structure of an imidazopyridine ligand with hCatL. Inhibitory constants (Ki ) are strongly influenced by the diverse nature of the heterocycles and specific interactions with the local environment of the S3 pocket. Binding affinities vary by three orders of magnitude. All heteroaromatic ligands feature enhanced binding by comparison with hydrocarbon analogues. Predicted energetic contributions from the ori…
Generation of defects in amorphous SiO(2) assisted by two-step absorption on impurity sites.
2011
Generation of the Si dangling bond defect in amorphous SiO(2) (E' centre) induced by tunable pulsed UV laser radiation was investigated by in situ optical absorption measurements. The defect generation efficiency peaks when the photon energy equals ∼5.1 eV, it depends quadratically on laser intensity and is correlated with the native linear absorption due to Ge impurities. We propose a model in which the generation of E' is assisted by a two-step absorption process occurring on Ge impurity sites.
In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes
2014
Abstract We report on the in-situ synthesis of metal carbonyl complexes with short-lived isotopes of transition metals. Complexes of molybdenum, technetium, ruthenium and rhodium were synthesized by thermalisation of products of neutron-induced fission of 249Cf in a carbon monoxide-nitrogen mixture. Complexes of tungsten, rhenium, osmium, and iridium were synthesized by thermalizing short-lived isotopes produced in 24Mg-induced fusion evaporation reactions in a carbon monoxide containing atmosphere. The chemical reactions took place at ambient temperature and pressure conditions. The complexes were rapidly transported in a gas stream to collection setups or gas phase chromatography devices.…
A mixed-valence Cu(I)–Cu(II) and metal–metal bond containing coordination polymer obtained from an in situ oxidation reaction route
2006
Abstract A new mixed-valence copper coordination polymer with copper–copper metal bonds in a two-dimensional network was generated from an in situ oxidation reaction route under hydrothermal conditions. The synthesis of this coordination polymer demonstrated that the novel compounds that may not be accessible using the known methods could be synthesized via an oxidation reaction route. The reaction conditions are mild enough to keep the building blocks intact during the oxidation and self-assembly process under hydrothermal conditions.
Pricing and hedging GDP-linked bonds in incomplete markets
2018
Abstract We model the super-replication of payoffs linked to a country’s GDP as a stochastic linear program on a discrete time and state-space scenario tree to price GDP-linked bonds. As a byproduct of the model we obtain a hedging portfolio. Using linear programming duality we compute also the risk premium. The model applies to coupon-indexed and principal-indexed bonds, and allows the analysis of bonds with different design parameters (coupon, target GDP growth rate, and maturity). We calibrate for UK and US instruments, and carry out sensitivity analysis of prices and risk premia to the risk factors and bond design parameters. We also compare coupon-indexed and principal-indexed bonds. F…
Pricing and Hedging GDP-Linked Bonds in Incomplete Markets
2017
We model the super-replication of payoffs linked to a country's GDP as a stochastic linear program on a discrete time and state-space scenario tree to price GDP-linked bonds. As a byproduct of the model, we obtain a hedging portfolio. Using linear programming duality we also compute the risk premium. The model applies to coupon-indexed and principal-indexed bonds, and allows the analysis of bonds with different design parameters (coupon, target GDP growth rate, and maturity). We calibrate for UK and US instruments and carry out a sensitivity analysis of prices and risk premia to the risk factors and bond design parameters. We also compare coupon-indexed and principal-indexed bonds. Results …
Hydrophilic primer has double the risk of bracket bond failure
2002
Question: In patients who need orthodontic bracketing is a hydrophilic primer or a conventional primer more effective for bonding? Objective To compare clinical failure rates of brackets bonded with a prototype hydrophilic primer and conventional primer. Design Randomised controlled trial (RCT) in a hospital setting. Intervention A split mouth design was used. Sides were randomly allocated to either hydrophilic (supplied by 3M Unitek (Monrovia, California, USA) or conventional primer (conventional TransbondTM 3M Unitek) adhesive), with the other side having alternative primer. Brackets were applied to 33 patients using a standard procedure. A total of 266 bonds were completed with each prim…
Synthesis of 2-anilinobenzimidates, anthranilamides, and 2,3-dihydroquinazolin-4(1H)-ones from N-heterocyclic carbenes of indazole
2015
N-Heterocyclic carbenes of indazole (indazol-3-ylidenes), which are substituted at N1 with aromatics were generated in situ from the corresponding indazolium salts. At 60 °C the indazol-3-ylidenes underwent a ring-opening under N–N bond cleavage to intermediary N-(6-methylenecyclohexa-2,4-dien-1-ylidene)anilines. Trapping of these intermediates by alcohols proved to be a convenient method for the preparation of 2-anilinobenzimidates, which have scarcely been described in the literature. The reaction temperature avoids carbene dimerization, which occurs at −80 °C or rearrangement of the ring-opened intermediate to acridines, which affords 100 °C. Water converted the ring-opened products into…
3-Benzyl-3-hy-droxy-2-phenyl-3H-indole 1-oxide.
2010
The asymmetric unit of the title compound, C21H17NO2, contains two crystallographically independent molecules of similar geometry. The indole ring systems form dihedral angles of 8.30 (5) and 9.58 (5)° with the attached phenyl rings, and 56.96 (5) and 57.68 (5)° with the aromatic rings of the respective benzyl groups. The molecular conformations are stabilized by intramolecular C—H...O hydrogen bonds. In the crystal structure, centrosymmetrically related pairs of molecules are linked into dimers through pairs of intermolecular O—H...O hydrogen bonds, generating 12-membered rings with R22(12) motifs. The dimers are…