The main objective of this research is to develop efficient and environmentally benign heterogeneous catalysts for synthesis of 2-arylbenzimidazole and 2-arylbenzothiazoles derivatives by MnO₂/MOF-199.

The electronic structures of five representative N-heterocyclic carbenes and their Cu^I complexes were investigated at the DFT (B3LYP/def2-SVP) level.

To develop a greater understanding of the dynamic nature of polymeric systems, pH-responsive nanoparticles were labelled with fluorescent dyes and then mixed with unlabelled nanoparticles. It was shown that the fluorescence intensity of the labelled nanoparticles remained constant at physiological pH (pH 7.4), suggesting limited migration of polymers between different nanoparticles.

The physical and chemical properties of anticancer drug plocabulin (PM060184) were studied by density functional theory (DFT). The anti-drug resistance mechanism of plocabulin was explored through its interaction with p-glycoprotein, the relative binding energy was calculated by MM/PBSA, and key amino acid residues were analysed.

Compound 3 is an active analogue of the RNA polymerase I transcription inhibitor CX-5461 but four click products from the former are not.

The application of fluoride as an important active ingredient in calcium carbonate toothpaste is limited due to production of calcium fluoride precipitates. Adding chelators to the formula is a new method to increase the concentration of fluorine. The calcium binding capacity has led to an important role for chelators to reduce the activity of calcium.

Solid-state properties of organic materials are crucial for applications, but the aggregation is often difficult to predict and to adjust. In this work we investigated the packing of sterically shielded hexa-peri-hexabenzocoronene derivatives and present the manipulation of their aggregation with various functional groups. These findings will improve the understanding of packing behaviour in polycyclic aromatic hydrocarbons and nanographenes.