Cobalt complex based on cyclam for reversible binding of nitric oxide

Abstract

We report the synthesis and theoretical calculations of nitrosyl cobalt complexes based on saturated tetraazamacrocycle for the reversible binding of nitric oxide (NO). Density-functional theory provides a rigorous theoretical framework for analysing, interpreting and investigating important parameters in order to further tune the properties of these complexes to the target application. We focus on understanding the stability of complexes in methanol solution as well as their reactivity and stability evolution in the presence of NO, O2 and higher nitrogen oxides intermediates. Calculations have been used to explore appropriate combinations of different macrocycles, metal centres and ligands that could be used for efficient NO release.