NO2 bond cleavage by MoL3 complexes.

The cleavage of one N-O bond in NO2 by two equivalents of Mo(NRAr)3 has been shown to occur to form molybdenum oxide and nitrosyl complexes. The mechanism and electronic rearrangement of this reaction was investigated using density functional theory, using both a model Mo(NH2)3 system and the full [N((t)Bu)(3,5-dimethylphenyl)] experimental ligand. For the model ligand, several possible modes of coordination for the resulting complex were observed, along with isomerisation and bond breaking pathways.

Theoretical investigation into the mechanism of 3'-dGMP oxidation by [Pt(IV)Cl4(dach)].

The mechanism for the oxidation of 3'-dGMP by [PtCl(4)(dach)] (dach = diaminocyclohexane) in the presence of [PtCl(2)(dach)] has been investigated using density functional theory. We find that the initial complexation, i.e.