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Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach

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Abstract

For predicting the characteristics of organic ferromagnetic substances, we have previously proposed a simple rule for conjugated organic molecules based on molecular orbital coefficients by the simple Hückel’s nonbonding molecular orbital (NBMO) method. In this work, we extended the rule to systems including heteroatoms to become more widely applicable to various magnetic polymers. It was proven that the linkage between molecules having an NBMO conserves the original NBMO levels even for the supermolecule after the linkage. In addition, we have also proposed an index to estimate the amount of possessing ferromagnetic property. The reliability of the rule and index is examined by applying both the density functional theory (DFT) with functional methods, i.e., B3LYP, B3PW91, BLYP, PBEPBE, and PBEP86, and the complete active space SCF (CASSCF) calculations to several model molecules.

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Acknowledgments

This work was supported by Japan Science and Technology Agency, CREST, and partly by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan. The authors thank Mr. Daisuke Konishi, student of graduate school of Hiroshima University, for fruitful discussions and calculations in the beginning of this research. All calculations were performed on the Linux PC cluster in our laboratory and on parallel computers in the Research Institute for Information Technology of Kyushu University.

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Authors and Affiliations

  1. Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Kasuga, Fukuoka, 816-8580, Japan

    Shohei Onitsuka

  2. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Kasuga, Fukuoka, 816-8580, Japan

    Yuriko Aoki

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  1. Shohei Onitsuka
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  2. Yuriko Aoki
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Correspondence to Yuriko Aoki.

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Dedicated to Professor Akira Imamura on the occasion of his 77th birthday and published as part of the Imamura Festschrift Issue.

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Onitsuka, S., Aoki, Y. Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach. Theor Chem Acc 130, 789–806 (2011). https://doi.org/10.1007/s00214-011-1037-2

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