Structural studies of trans-N2S2 copper macrocycles

The dynamic behaviour of two related trans-N2S2 copper macrocycles are reported in relation to their use as redox sensors and models of blue copper proteins. Two processes are studied namely the boat chair conformational change of the alkyl moieties within the macrocyclic backbone (52.1 kJ mol−1) and the energy required to move the ring from a distorted planar into to a tetrahedral geometry (26.2 kJ/mol−1). The view obtained is of a ligand which is able to re-organise to suit the prevailing conditions.