Gold(i) bridged dimeric and trimeric heterometallic {Cr7Ni}-based qubit systems and their characterization

Gold(i) bridged dimeric and trimeric structures of a ground state spin S = 1/2 heterometallic {Cr7Ni} wheel have been prepared and studied by continuous wave (CW) and pulsed wave EPR spectrometry. The {Cr7Ni} relaxation time constants (T-1 and T-m) show rates matching well with previous observations. Four pulse Double Electron Resonance (DEER) studies suggest presence of more than one conformations. Small Angle X-ray Scattering (SAXS) in conjunction with Molecular Dynamic (MD) Simulations were performed to look at the possible conformations in solution. In line with DEER results, simulation data further indicated more flexible molecular geometry in solution than the one in solid state.

Automated summary

The dimeric and trimeric structures of a {Cr7Ni} wheel bridged by gold(I) in the ground state spin S = 1/2 were studied using CW and pulsed wave EPR spectrometry. The relaxation time constants of {Cr7Ni} matched well with previous observations, and DEER studies suggested the presence of multiple conformations in solution. SAXS and MD simulations further indicated a more flexible molecular geometry in solution compared to the solid state.