Thermal changes in the optical properties of SnSxSe2−x crystals

Optical measurements on crystals in the series SnS_xSe_2?x for 0 ? x ? 2, have yielded information on the changes in the ordinary refractive index $\text{Δn}\text{ΔT}$ and the energy gap $\text{ΔEg}\text{ΔT}$ in the temperature range 125–425 K. The coefficient $\text{Δn}\text{ΔT}$ has values +40 to +160 × 10^?6K^?1 and this confirms that covalent bonding predominantly exists in these materials. The coefficient $\text{ΔEg}\text{ΔT}$ remains fairly consistent for all values of x with an average value of -8.0×10^-4eV K^-1.     

Synthesis of 7-oxopyrrolo[3,2-B]pyridine-6-carboxylic acid derivatives as potential antimicrobial agents

A route for the synthesis of various derivatives of 7-oxopyrrolo[3,2-b]pyridine-6-carboxylic acid from 2-methyl-3-carbomethoxy-4-aminopyrrole is reported.     

Styrene cis—trans photoisomerisation treated through a Heisenberg non-empirical hamiltonian

Using a recently proposed non-empirical Heisenberg hamiltonian, the ground and excited covalent surfaces of the styrene molecule are calculated as functions of the external double-bond twisting angle θ, including full bond-length optimisation. The lowest excited singlet surface exhibits a barrier at 0 ?~ 45° resulting from a weakly avoided crossing of two neutral diabatic surfaces. The isomerisation should proceed from the twisted funnel. This model and the calculated transition energies are in good agreement with experiment.     

Simulation of the embryonic stage of ZnS formation from aqueous solution

We investigate the processes of cluster formation and growth of ZnS from aqueous solution using molecular dynamics simulation techniques. The influence of both temperature and concentration is studied. We show that, at lower temperatures, the crucial process is the transformation of an outer-sphere Zn/S complex to an inner-sphere ion pair. Further growth of the latter is fast to generate negatively charged planar clusters. These clusters interact to form more stable, closed structures, which are found to be the global minima configurations in vacuo. At higher temperatures, no outer-sphere ion pairs are formed, and the larger cluster configurations form much more quickly.     

The direct electrochemical synthesis and crystal structure of salts of [M4(SC6H5)10]2− anions (M = Zn,Cd)

The salts [(C₂H₅)₃NH]₂[M₄(SC₆H₅)₁₀] (M = Zn, Cd) can be prepared by the electrochemical oxidation of the metal in an acetonitrile solution of triethylamine and benzenethiol. An X-ray crystal structure determination shows that the anion consists of a tetrahedron of metal atoms, each carrying a terminal -SC₆H₅ ligand, and connected to the three other metal atoms by bridging > SC₆H₅ groups. The results are compared with those for similar compounds reported in the literature.