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Instruments / Technical Area	Publication Details	Published	Actions
I19-Small Molecule Single Crystal Diffraction	Gold(i) bridged dimeric and trimeric heterometallic {Cr7Ni}-based qubit systems and their characterization Deepak Asthana , Selena J. Lockyer , Selina Nawaz , Robert J. Woolfson , Grigore A. Timco , Christopher A. Muryn , Iñigo J. Vitorica-Yrezabal , David Collison , Neil A. Burton , Richard E. P. Winpenny Dalton Transactions 42 DOI: 10.1039/D1DT00150G Diamond Proposal Number(s): [23480] Open Access Show Abstract ▼ Abstract: 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 (T1 and Tm) 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.	Mar 2021

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