Theoretical study of anion carriers based on trifluoroacetophenone

Model calculations on anion carrier ligands related to trifluoroacetophenone were carried out using the semiempirical AM 1 method in order to investigate the factors involved in such anion-ligand complexation. The reaction of halogen derivatives of acetophenone with various nucleophiles such as water, carbonic acid, and bicarbonate anion was studied. By this means, the effect of various structural changes, such as variation of the ring substituents and variation of the degree and type of halogen atom substitution, could be determined. It is shown that in terms of relative stability, fluorine derivatives are preferable to chlorine derivatives for the binding of water and carbonic acid. Monosubstitution of a methoxy group in the ortho position of the trifluoroacetophenone ring also brought about stability in the case of the hydration reaction. An electron-withdrawing ester group in the para position on the trifluoroacetophenone ring brings about stabilization also.     

Crystallization of Arthrobacter sp. strain 1C N-(1-D-carboxyethyl)-L-norvaline dehydrogenase and its complex with NAD+

The novel NAD+-linked opine dehydrogenase from a soil isolate Arthrobacter sp. strain 1C belongs to an enzyme superfamily whose members exhibit quite diverse substrate specificites. Crystals of this opine dehydrogenase, obtained in the presence or absence of co-factor and substrates, have been shown to diffract to beyond 1.8 ? resolution. X-ray precession photographs have established that the crystals belong to space group P21212, with cell parameters a = 104.9, b = 80.0, c = 45.5 ? and a single subunit in the asymmetric unit. The elucidation of the three-dimensional structure of this enzyme will provide a structural framework for this novel class of dehydrogenases to enable a comparison to be made with other enzyme families and also as the basis for mutagenesis experiments directed towards the production of natural and synthetic opine-type compounds containing two chiral centres.     

On the interpretation of the electrical resistance of disordered materials

We use recursion relations due to Shapiro [1] to construct a “phase diagram” which illustrates the occurence of classical and quantum insulation, and metallic behaviour in disordered materials from 1D to 6D. We show that this diagram is useful in discussing and understanding experimental data.     

Electrical conduction in sputtered Si:Al films

The d.c. electrical resistivity ?(x, T) has been measured for a series of granular Si_xAl_1?x sputtered films for 0.25 < x < 0.62 and 4K < T < 300 K. Three separate behaviours are identified in ?(x, T) corresponding to extrinsic activated semiconduction, metallic conduction and electron localisation.     

Lp estimates for strongly singular integrals on spaces of homogeneous type

A theory for strongly singular integrals on spaces of homogeneous type is developed and used to obtain sharp multiplier theorems for various groups.