Four novel reactive azo-dyes were experimentally synthesized from p-aminobenzaldehyde, 4-amino-3-nitrobenzaldehyde, and aniline through series of condensation and coupling reactions, and their properties were assessed for possible application in dye-sensitized solar cells.

We present here a joint theoretical and experimental study on the oxidation reactivity of glycerol catalysed by chemically pure small Au clusters in the absence and presence of HO. From high-resolution mass spectrometry, fruitful products of glyceraldehyde, glyceric acid, tartronic acid, mesoxalic acid and glycolic acid are observed pertaining to the successive Jones oxidation process associated with C-O and C-H bond activation. We then fully demonstrate the reaction pathways on the basis of a complementary-active-sites mechanism, revealing the favourable dehydration of glycerol followed by oxidation to form glyceraldehyde and carboxylic acids in the presence of small Au clusters and HO. It is found that the Au/HO system undertakes a heterolytic mechanism by firstly transferring an O-atom from HO to the Au cluster forming an active intermediate, on which hydride abstraction and subsequent oxygen rebound become thermodynamically possible, promoting the C-H insertion reaction and further oxidation of aldehyde to carboxylic acids.

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We present here a further insight on the hydrogen evolution reactions (HER) of aluminum clusters with one and multiple water molecules. Along with natural bond orbital (NBO) and frontier molecular orbital (FMO) analysis, we compared the reactivities of both anionic and neutral Al, Al, Al, and Al clusters with water in gas phase. It is found that electron flow interactions between these typical Al clusters and HO initiate their reactions, allowing varied charge distribution on the cluster. With an emphasis on the typical Al cluster, we checked out the reactive intermediates, activated complexes, transition states, bond breaking and stereochemistry for it to react with two and four water molecules, respectively. The kinetic- and thermodynamic- allowed reaction pathways are coincident with the experimental observation of Al (OH) being dominant products for Al clusters reacting with water. It is illustrated how additional water molecules function as catalysts enabling strengthened HER activity.