Characterizing X-Ray and Solution State Conformations for a Model Qubit System: {CrNi} Ring Rotaxanes on a Mixed Metal Triangle.

The synthesis of a series of [4]rotaxanes, each consisting of three [2]rotaxanes joined via a central {CrNi} triangular linker, is reported. The resultant four [4]rotaxanes were characterized by single crystal X-ray diffraction and electron paramagnetic resonance (EPR) spectroscopy. Orientation-selective 4-pulse double electron-electron resonance (DEER) measurements between the three {CrNi} rings incorporated in each [4]rotaxane reveal that each system is conformationally fluxional in solution, with the most abundant conformations found to differ significantly from the crystal structure geometry for each compound. The degree of similarity between conformations is evaluated using a novel application of the earth mover's distance analysis.