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表征一种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{CrNi}环轮烷

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

作者信息

Loci Lubomir, Lockyer Selena J, Bennett Tom S, Rogers Ciarán J, Brookfield Adam, Timco Grigore A, Whitehead George F S, Nawaz Selina, Miller Jack J, Winpenny Richard E P, Bowen Alice M

机构信息

Department of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.

The National Research Facility for Electron Paramagnetic Resonance, The Photon Science Institute, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.

出版信息

Inorg Chem. 2024 Dec 2;63(48):22880-22891. doi: 10.1021/acs.inorgchem.4c03919. Epub 2024 Nov 17.

DOI:10.1021/acs.inorgchem.4c03919
PMID:39550763
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11615942/
Abstract

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.

摘要

报道了一系列[4]轮烷的合成，每个[4]轮烷由通过中心{CrNi}三角形连接体连接的三个[2]轮烷组成。通过单晶X射线衍射和电子顺磁共振（EPR）光谱对所得的四种[4]轮烷进行了表征。在每个[4]轮烷中包含的三个{CrNi}环之间进行的取向选择性4脉冲双电子-电子共振（DEER）测量表明，每个体系在溶液中构象是流动的，发现每种化合物最丰富的构象与晶体结构几何形状有显著差异。使用推土机距离分析的新应用来评估构象之间的相似程度。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/2a40dec17769/ic4c03919_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/e6cc737772cf/ic4c03919_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/b0998769dfd4/ic4c03919_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/73585fdd4751/ic4c03919_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/5c8dc5b59005/ic4c03919_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/5d3a6c346d80/ic4c03919_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/2a40dec17769/ic4c03919_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/e6cc737772cf/ic4c03919_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/b0998769dfd4/ic4c03919_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/73585fdd4751/ic4c03919_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/5c8dc5b59005/ic4c03919_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/5d3a6c346d80/ic4c03919_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0af1/11615942/2a40dec17769/ic4c03919_0006.jpg

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