The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2]

Xin Zhang, Sai Mu, Yang Liu, Jian Luo, Jian Zhang, Alpha T. N'Diaye, Axel Enders, Peter A. Dowben

Research output: Contribution to journalArticle


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 χmT 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.

Original languageEnglish (US)
Pages (from-to)445-458
Number of pages14
JournalZeitschrift fur Physikalische Chemie
Issue number4
Publication statusPublished - May 24 2018



  • X-ray induced excited state trapping
  • cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide
  • density functional theory
  • spin crossover transition

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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