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Laureline Lecarme, Linus Chiang, Christian Philouze, Olivier Jarjayes, Tim Storr and Fabrice Thomas Detailed Geometric and Electronic Structures of a One-Electron-Oxidized Ni Salophen Complex and Its Amido Derivatives European Journal of Inorganic Chemistry 2014

Version of Record online: 5 JUN 2014 | DOI: 10.1002/ejic.201402265

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The radical complexes depicted feature a near-IR (NIR) transition. Time-dependent DFT (TD-DFT) calculations reveal that its origin differs and strongly depends on the linker between the central ring and the phenol rings. Depending on the linker, it is an intervalence charge transfer (IVCT) transition, an intraligand charge transfer (LLCT), or acquires ligand-to-metal charge transfer (LMCT) character.

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