A comparison of water-gas shift reaction on ZnO [Formula: see text] surface and 6Cu cluster deposited over ZnO [Formula: see text] surface using density functional theory studies.

This work has presented a calculated study of the water-gas shift reaction (WGSR) performing on the models of ZnO [Formula: see text] only and six-atomic copper cluster deposited on the ZnO surfaces (6Cu/ZnO) using density functional theory (DFT). The most stable configurations of ZnO and 6Cu/ZnO surfaces were found and used for the mechanism calculations of WGSR. The carboxyl mechanism of WGSR was proposed to find the reaction pathway.

A comparison of CO oxidation on cleaned ZnO [Formula: see text] surface and defective ZnO [Formula: see text] surface using density functional theory studies.

In this work, we employed continuously the DFT calculations to study CO oxidation reaction on the defective ZnO [Formula: see text] surface. The oxygen (O) atom was removed from cleaned surface ZnO [Formula: see text] (CS-ZnO) to form the defective ZnO [Formula: see text] surface (DS-ZnO), which contained an O vacancy defect. Hereafter, the formation of oxygen vacancy was found to increase the adsorption abilities of O and CO on DS-ZnO, in comparison to those on CS-ZnO.

The effect of isomerism and other structural variations on the G-quadruplex DNA-binding properties of some nickel Schiff base complexes.

A series of novel isomeric nickel Schiff base complexes, as well as nickel complexes of related ligands having asymmetric structures have been prepared and characterised using microanalysis, 1H and 13C NMR spectroscopy and ESI-MS. The Schiff base ligands were prepared by condensation reactions involving ethylenediamine and different derivatives of benzophenone. The solid-state structures of eight of the complexes were also determined and revealed that each possessed a regular square planar coordination geometry around the metal ion.

A new class of quadruplex DNA-binding nickel Schiff base complexes.

We have prepared six new nickel Schiff base complexes via reactions of substituted benzophenones with different diamines in the presence of nickel(ii). These new complexes were then reacted with 1-(2-choroethyl)piperidine to afford a further six novel nickel(ii) Schiff base complexes bearing pendant ethylpiperidine groups. The complexes bearing the ethylpiperidine moieties had greater solubility in water, and were therefore suitable for use in DNA binding experiments.

Effect of structure variations on the quadruplex DNA binding ability of nickel Schiff base complexes.

Two different series of nickel Schiff base complexes were prepared as part of a study aimed at discovering new compounds with high affinity and selectivity for quadruplex DNA (qDNA). The new complexes were prepared by modification of a literature method for synthesising N,N'-bis-(4-((1-(2-ethyl)piperidine)-oxy)salicylidene)phenylenediaminenickel(ii) (complex (1)). For Series 1 complexes, the phenylenediamine head group of the literature complex was replaced with ethylenediamine, phenanthrenediamine, R,R- and S,S-diaminocyclohexane.