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• W2801059259 abstract "Abstract The unoccupied electronic structure of the spin crossover molecule cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide, [Co(dpzca) 2 ] was investigated, using X-ray absorption spectroscopy (XAS) and compared with magnetometry (SQUID) measurements. The temperature dependence of the XAS and molecular magnetic susceptibility χ m T are in general agreement for [Co(dpzca) 2 ], and consistent with density functional theory (DFT). This agreement of magnetic susceptibility and X-ray absorption spectroscopy provides strong evidence that the changes in magnetic moment can be ascribed to changes in electronic structure. Calculations show the choice of Coulomb correlation energy U has a profound effect on the electronic structure of the low spin state, but has little influence on the electronic structure of the high spin state. In the temperature dependence of the XAS, there is also evidence of an X-ray induced excited state trapping for [Co(dpzca) 2 ] at 15 K." @default.
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• W2801059259 date "2018-01-06" @default.
• W2801059259 modified "2023-09-22" @default.
• W2801059259 title "The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)₂]" @default.
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• W2801059259 doi "https://doi.org/10.1515/zpch-2017-0932" @default.
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