4.7 Article

Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals

期刊

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 12, 页码 5216-5220

出版社

AMER CHEMICAL SOC
DOI: 10.1021/ct400886w

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资金

  1. Alexander von Humboldt foundation via a postdoctoral fellowship
  2. Swedish Research Council (VR)
  3. Spanish grants [FIS2008-02238, CTQ2012-30751]
  4. ICREA Academia award for excellence in research

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Switching of the magnetic exchange coupling from ferro- to antiferromagnetic or vice versa in a single molecule is an appealing but rarely occurring phenomenon in molecular magnetism. Here, we report this for an unprecedented pure organic system, computationally designed by tailoring a conformationally restricted, known nitroxide-diradical (Rajca et al. J. Am. Chem. Soc. 2007, 129, 10159). This ferro- to antiferromagnetic coupling switching of an m-phenylene based diradical is governed by a stereoelectronic effect and controlled by a redox-driven chemical reaction.

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