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Development of molecular fragment interaction method for designing organic ferromagnets

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Abstract

The design and preparation of organic ferromagnets are important and challenging from both experimental and theoretical viewpoints. We propose a molecular fragment interaction method for predicting the high-spin stability of conjugated hydrocarbon radicals without quantum chemistry calculations, which comprise three steps: (1) division of the system into fragments and numbering of the carbon atoms, (2) construction of a secular equation, and (3) solving of the secular equation. If there are two or more nonbonding molecular orbitals (NBMOs) and the smallest number of bonds between two carbon atoms with unpaired electrons is an even number, then the conjugated hydrocarbon radical has a high-spin ground state. This method can also be used to compare the high-spin stability between different conjugated hydrocarbon radicals. If a conjugated hydrocarbon radical has a high-spin ground state, then its derivative has a high-spin ground state as long as the degeneracy of the NBMOs is kept. This method is useful for the rapid design of organic ferromagnets.

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Acknowledgments

This work was supported by a grant-in-aid from the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), Grant-in-Aid for Scientific Research(A) No. 23245005 and by the Group CREST, Japan Science and Technology Agency (JST). The calculations were performed on the Linux cluster in our laboratory at Kyushu University.

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Authors and Affiliations

  1. Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga, Fukuoka, 816-8580, Japan

    Xun Zhu

  2. Department of Energy and Material Sciences, Faculty of Engineering Sciences, Kyushu University, Kasuga, Fukuoka, 816-8580, Japan

    Yuriko Aoki

  3. Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama, 332-0012, Japan

    Yuriko Aoki

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  1. Xun Zhu
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  2. Yuriko Aoki
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Correspondence to Yuriko Aoki.

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Zhu, X., Aoki, Y. Development of molecular fragment interaction method for designing organic ferromagnets. J Math Chem 54, 1585–1595 (2016). https://doi.org/10.1007/s10910-016-0638-3

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