Crystal structure of 3-benzoyl-2-[(5-bromo-2-Hydroxy-3-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene

In the cyclo­hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio­phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol­ecule, there is an O-H...N hydrogen bond forming an S(6) ring motif. In the crystal, mol­ecules are linked via C-H...O hydrogen bonds, forming chains parallel to [100].Publisher PDFPeer reviewe

Probing the reactivity of a 2,2′-bipyridyl-3,3′-bis-imine ligand by X-ray crystallography

The reactivity of a Schiff-base bis-imine ligand 3 is probed by X-ray diffraction studies. Its susceptibility to hydrolysis, oxidation and nucleophilic addition reactions is demonstrated by the isolation of the methanol adduct 4 and two diazapene heterocycles 5 and 6. This reactivity is also reflected in the molecular structures of two coordination complexes isolated by the reaction of 3 with MIJhfac)2 salts, to afford [Cu(5)-(hfac)(tfa)] (8) and [Zn(6)(hfac)2] (9)

Crystal structure of rac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one

In the title compound, C16H17NO2, the cyclohexene ring adopts a boat conformation, and the five-membered rings have envelope conformations with the bridging atom as the flap. Their mean planes are oriented at a dihedral angle of 86.51 (7)°. The molecular structure is stabilized by a short intramolecular C - H⋯O contact. In the crystal, molecules are linked by O - H⋯O hydrogen bonds forming chains propagating along [100]. The chains are linked by C - H⋯π interactions, forming slabs parallel to (001)

Implications of changes in seasonal mean temperature for agricultural production systems: three case studies

- The performance of dairy cows will suffer from elevated temperatures, reflecting the extent and uncertainty of projected warming in different scenarios, with a marked increase in heat stress for non-intervention scenarios (A1B and A2) toward the end of the century. This calls for the adoption of protective measures in the management of indoor and outdoor animal environments. - A substantial risk of a prolonged pest control season for the codling moth (an apple pest) is projected toward the end of the century for Northern Switzerland sites, and mid-century for the Ticino. Timely preventive programs are anticipated to represent a key ingredient of adaptation to changing risks from agricultural pests. - Results suggest that in the near future viticulture could benefit from increasing temperatures as a wider range of grape varieties could be grown. Toward the end of the century negative impacts from extreme temperatures are nevertheless expected to become important

Correlation between capacitances of porous carbons in acidic and aprotic EDLC electrolytes

5 pages, 4 figures, 2 tables.-- Printed version published Jun 2007.A study based on a total of 41 nanoporous carbons shows that there exists a good correlation between the limiting gravimetric capacitances Co at low current densities j (1 mA cm−2) measured in aprotic (1 M (C2H5)4 NBF4 in acetonitrile) and in acidic (2 M aqueous H2SO4) electrolytes. The comparison of the surface-related capacitances (F m−2) of well characterized samples with the amount of thermodesorbed CO suggests a strong contribution of CO generating surface groups to charge storage in the acidic electrolyte, but a negligible contribution in the aprotic medium. It also appears that the decrease of the capacitance with current density is similar in both electrolytes. This confirms that the average micropore width and the CO2 generating surface groups are the main factors which limit the ionic mobility in both electrolytes.Peer reviewe

The ALPS project: open source software for strongly correlated systems

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). The software is available from our web server at http://alps.comp-phys.org.Comment: For full software and introductory turorials see http://alps.comp-phys.or