The synthesis of a series of [4]rotaxanes, each consisting of three [2]rotaxanes joined via a central {CrNi₂} 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 {Cr₇Ni} 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.

中文翻译：

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表征模型量子比特系统的 X 射线和溶液态构象：混合金属三角形上的 {Cr7Ni} 环轮状烷


据报道，一系列 [4] 轮烷的合成，每个轮烷由三个 [2] 轮烷组成，通过中心 {CrNi₂} 三角形接头连接。通过单晶 X 射线衍射和电子顺磁共振 （EPR） 光谱对所得的 4 [4] 轮烷进行了表征。每个 [4] 轮烷中掺入的三个 {Cr₇Ni} 环之间的取向选择性 4 脉冲双电子-电子共振 （DEER） 测量表明，每个系统在溶液中都是构象通量的，发现最丰富的构象与每种化合物的晶体结构几何形状显着不同。构象之间的相似程度是使用推土机距离分析的新应用来评估的。