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Abstract <p>Isomers of [5]helicene derivatives containing fluorenyl or <i>tert</i>-butylnitroxide radicals in positions 4 and 11 are studied by density functional theory simulations. It is shown that open forms of such isomers include two almost non-interacting unpaired electrons, while their cyclic forms exhibit diamagnetic states. The results obtained using two DFT functionals (M05-2X, B3LYP-D3BJ) are confirmed by multi-configurational SA-CASSCF/NEVPT2 calculations. A TD-DFT study of electronic spectra indicates the possibility of photoinduced switching between spin states of these compounds. The prospect of using [5]helicene as a platform for the design of organic magnetic switches is substantiated.</p>

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Quantum Chemical Study of 1,14-Dimethyl[5]Helicene Radical Derivatives

  • 期刊论文

  • 发表日期：

    2026年1月1日

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  • A. G. Starikov,
  • M. G. Chegerev,
  • A. A. Starikova

摘要

Abstract

Isomers of [5]helicene derivatives containing fluorenyl or tert-butylnitroxide radicals in positions 4 and 11 are studied by density functional theory simulations. It is shown that open forms of such isomers include two almost non-interacting unpaired electrons, while their cyclic forms exhibit diamagnetic states. The results obtained using two DFT functionals (M05-2X, B3LYP-D3BJ) are confirmed by multi-configurational SA-CASSCF/NEVPT2 calculations. A TD-DFT study of electronic spectra indicates the possibility of photoinduced switching between spin states of these compounds. The prospect of using [5]helicene as a platform for the design of organic magnetic switches is substantiated.