Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [nBu4N]2[Cu(opba)] Embedded in Diamagnetic [nBu4N]2[Ni(opba)]

• DOI: 10.1021/acs.jpclett.9b02523
• Publication Date: 2019-10-08T21:18:19Z
• Authors: Ruslan Zaripov; Stanislav Avdoshenko; Iskander Khairuzh...; Kev Salikhov; Violeta Voronkova; Saddam Weheabby; Tobias Rüffer; Alexey Popov; Bernd Büchner; Vladislav Kataev
• Keywords: Diamagnetism; Pulsed EPR

The electron spin resonance (ESR) and nuclear double (ENDOR) spectroscopies are frequently used to determine hyperfine (A) quadrupole (Q) tensors for the paramagnetic transition-metal complexes, which knowledge enables estimation of density distribution in complex assessment magnetic exchange pathways polynuclear molecular networks. most accurate results can be obtained if complexes isolated a single-crystalline diamagnetic host. In this work we were able detect angle-resolved ESR/ENDOR spectra [nBu4N]2[Cu(opba)] (opba = o-phenylenebis(oxamato) hosted by single crystal [nBu4N]2[Ni(opba)], allow recovery A, Q, g-tensors, all at once. Remarkably, with aid theoretical modeling, our data have unveiled effect multipositional hosting matrix. This profound influence on handling must carefully considered while interpreting similar experiments.