Relation between structure and enthalpy for stacking interactions of aromatic molecules

An approximately linear correlation has been found between the enthalpy of complexation and the area of overlap of the chromophores using published structural and thermodynamical data on the self- and hetero-association of aromatic molecules measured under similar solution conditions. This finding is consistent with the assumption that short-range van-der-Waals forces dominate over other contributions to the enthalpy of stacking of aromatic molecules. It provides a ‘model-independent’ approach for a priori estimation of the enthalpy of aromatic–aromatic stacking interactions from knowledge of the structural properties or vice versa.     

Propagation of extremely short pulses in a graphene–boron nitride bilayer

In this study we investigate the propagation of extremely short optical pulses in a thin film formed by a graphene grown on a boron nitride substrate. Conduction electrons of the system are described on the basis of the long-wavelength effective Hamiltonian in the case of low temperatures; the electromagnetic field being taken into account within the framework of the classical Maxwell equations. The time evolution of the pulse?s shape for different speeds and maximum amplitudes of an extremely short pulse is analyzed.     

Epoxidation of 7-double bond of cholesta-5,7-dien-3β-OL by permanganate

The 5,7-diene system of ring B unsaturated steroids is transformed by neutral or alkaline permanganate mainly into a 5α,6α-dihydroxy-7α,8α-epoxide and minor amounts of more polar compounds.     

Isomorphous replacement of M(II) ions in M(II)-Gd(III) dimers (M(II) = Cu(II), Mn(II), Ni(II), Co(II), Zn(II)): magnetic studies of the products

Complexes [M(II)Gd(III){pyCO(OEt)pyC(OH)(OEt)py}?](ClO?)?·EtOH [M(II) = Cu(II) (1), Mn(II) (2), Ni(II) (3), Co(II) (4) and Zn(II) (5)] crystallize in the monoclinic Cc space group and contain one hexacoordinate M(II) ion and one enneacoordinate Gd(III) ion, bridged by three {pyCO(OEt)pyC(OH)(OEt)py}? ligands. Magnetic susceptibility measurements indicate a ferromagnetic interaction for 1 and antiferromagnetic interactions for 2-4. Using the ? = -J?(Gd(III))?(M(II)) spin Hamiltonian formalism, fits to the magnetic susceptibility data yielded J values of +0.32 cm?1 for 1, -1.7 cm?1 for 2, and -0.22 cm?1 for 3. In complex 4, the orbital contributions of Co(II) precluded the determination of the magnetic coupling. The complex follows the Curie-Weiss law with θ = -2.07 K (-1.44 cm?1).     

Practical synthesis of β-isothiocyanato ketones from chalcones

Practical synthesis of 1,3-diaryl-substituted 3-isothiocyanatopropan-1-ones based on the reaction of chalcones with thiocyanic acid generated in situ by treatment of thiocyanate ammonium with dilute sulfuric acid has been developed.     

Grain Boundary Wetting in Polycrystals: 1. Probability of Wetting of Structural Elements

A model describing the wetting of structural elements in polycrystals such as grain boundaries (faces), triple lines (edges), and quaternary nodes (vertices) is proposed. It is assumed that the only driving force during wetting is the tendency of a system to the energy minimization due to the substitution of low-energy liquid–solid interfaces for high-energy grain boundaries. In this case, the anisotropy of grain boundary energy caused by the differences in misorientation of adjacent grains is taken into account, whereas the liquid–solid interface energy is assumed to be independent of the orientation. The well-known condition of grain boundary wetting (the Gibbs–Smith condition) is extended to the triple lines and quaternary nodes by introducing parameters determined as characteristic free energy of these elements.