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“Hidden” Spin–Spin Interactions in Complex Multispin Solids by Elena V. Gorelik; Victor I. Ovcharenko; Martin Baumgarten is a Chemistry article available to read on EtoBox.

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## Abstract A detailed analysis of the electronic structure and magnetic properties of a heterospin network based on a Cu(hfac)~2~ complex with a nitronyl nitroxide biradical using the broken‐symmetry density functional theory approach is reported. An extremely complex set of exchange parameters was revealed that cannot be obtained from the data of magnetochemical experiments alone. The compensating contributions from various exchange clusters show themselves in a sophisticated combination, and would be “hidden” without an in‐depth quantum chemical investigation. For this purpose the extended network was subdivided into the dominating spin clusters bridged by the organic biradical spacer and each spin system was checked for a consistency of the spin couplings. Fairly large positive and negative exchange couplings in the strongly coupled clusters were found to cancel each other out. Furthermore, the detailed substructure analysis revealed that even in a linearly aligned spin system the next‐nearest‐neighbor interactions can be of the utmost importance and of similar size to that of the direct‐neighbor exchange. Calculated exchange interaction parameters were employed to model the te

Who reads “Hidden” Spin–Spin Interactions in Complex Multispin Solids?

Author

Elena V. Gorelik; Victor I. Ovcharenko; Martin Baumgarten

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1434-1948)

Published

2008

Language

EN

Field

Chemistry (Physical Sciences)