Characterizing X-ray and Solution State Conformations for a Model Qubit System: {Cr7Ni} Ring Rotaxanes on a Mixed Metal Triangle

Lubomir Loci; Selena Lockyer; Tom Bennett; Ciaran Rogers; Adam Brookfield; Grigore Timco; George Whitehead; Selina Nawaz; Jack J.  Miller; Richard Winpenny; Alice Bowen

Characterizing X-ray and Solution State Conformations for a Model Qubit System: {Cr₇Ni} Ring Rotaxanes on a Mixed Metal Triangle

Lubomir Loci, Selena Lockyer, Tom Bennett, Ciaran Rogers, Adam Brookfield, Grigore Timco, George Whitehead, Selina Nawaz, Jack J. Miller, Richard Winpenny, Alice Bowen

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Journal	Inorganic Chemistry
Publication status	Accepted/In press - 22 Oct 2024

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Cr7Ni-Triangle-orientations_manuscript_241018
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Embargo ends: 23/10/25

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@article{30735b35646144a1a23efb9cf8f86c69,

title = "Characterizing X-ray and Solution State Conformations for a Model Qubit System: {Cr7Ni} Ring Rotaxanes on a Mixed Metal Triangle",

abstract = "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{\textquoteright}s Distance analysis. ",

author = "Lubomir Loci and Selena Lockyer and Tom Bennett and Ciaran Rogers and Adam Brookfield and Grigore Timco and George Whitehead and Selina Nawaz and Miller, {Jack J.} and Richard Winpenny and Alice Bowen",

year = "2024",

month = oct,

day = "22",

language = "English",

journal = "Inorganic Chemistry ",

issn = "0020-1669",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Characterizing X-ray and Solution State Conformations for a Model Qubit System

T2 - {Cr7Ni} Ring Rotaxanes on a Mixed Metal Triangle

AU - Loci, Lubomir

AU - Lockyer, Selena

AU - Bennett, Tom

AU - Rogers, Ciaran

AU - Brookfield, Adam

AU - Timco, Grigore

AU - Whitehead, George

AU - Nawaz, Selina

AU - Miller, Jack J.

AU - Winpenny, Richard

AU - Bowen, Alice

PY - 2024/10/22

Y1 - 2024/10/22

N2 - 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.

AB - 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.

M3 - Article

SN - 0020-1669

JO - Inorganic Chemistry

JF - Inorganic Chemistry

ER -

Characterizing X-ray and Solution State Conformations for a Model Qubit System: {Cr7Ni} Ring Rotaxanes on a Mixed Metal Triangle

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Characterizing X-ray and Solution State Conformations for a Model Qubit System: {Cr₇Ni} Ring Rotaxanes on a Mixed Metal Triangle