Author(s) Wittmann, J.J.; Can, T.V.; Eckardt, M.; Harneit, W.; Griffin, R.G.; Corzilius, B.
Journal J Magn Reson
Date Published 2018 Mar 06

The electronic g factor carries highly useful information about the electronic structure of a paramagnetic species, such as spin-orbit coupling and dia- or paramagnetic (de-)shielding due to local fields of surrounding electron pairs. However, in many cases, a near "spin-only" case is observed, in particular for light elements, necessitating accurate and precise measurement of the g factors. Such measurement is typically impeded by a "chicken and egg situation": internal or external reference standards are used for relative comparison of electron paramagnetic resonance (EPR) Larmor frequencies. However, the g factor of the standard itself usually is subject to a significant uncertainty which directly limits the precision and/or accuracy of the sought after sample g factor. Here, we apply an EPR reference-free approach for determining the g factor of atomic nitrogen trapped within the endohedral fullerene C:N@Cin its polycrystalline state by measuring theH NMR resonance frequency of dispersing toluene at room temperature. We found a value of g=2.00204(4) with a finally reached relative precision of ∼20 ppm. This accurate measurement allows us to directly compare the electronic properties of N@Cto those found in atomic nitrogen in the gas phase or trapped in other solid matrices at liquid helium temperature. We conclude that spin-orbit coupling in N@Cat room temperature is very similar in magnitude and of same sign as found in other inert solid matrices and that interactions between the quartet spin system and the Cmolecular orbitals are thus negligible.

DOI 10.1016/j.jmr.2018.02.019
ISSN 1096-0856
Citation J Magn Reson. 2018;290:1217.

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