Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair

Yu Takano; Takeshi Taniguchi; Hiroshi Isobe; Takashi Kubo; Yasushi Morita; Kagetoshi Yamamoto; Kazuhiro Nakasuji; Takeji Takui; Kizashi Yamaguchi

doi:10.1016/S0009-2614(02)00537-7

Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair

Yu Takano, Takeshi Taniguchi, Hiroshi Isobe, Takashi Kubo, Yasushi Morita, Kagetoshi Yamamoto, Kazuhiro Nakasuji, Takeji Takui, Kizashi Yamaguchi

Research output: Contribution to journal › Article

30 Citations (Scopus)

Abstract

UHF, spin-polarized DFT, and CASSCF calculations have been performed for a 2,5,8-tri-t-butylphenalenyl radical dimeric pair and its simplified model to elucidate the characteristics of chemical bonding and the origin of strong antiferromagnetic coupling. The results show that the SOMO-SOMO overlap interaction is responsible for the strong antiferromagnetic interaction and intermediate covalent-bonding between the phenalenyl radicals. The t-butyl groups in the three β-positions hardly affect the magnetic coupling, simply playing steric hindrances in a crystalline state. Chemical indices can explain the bonding character and the efficiency of the electron correlation for the dimeric pair.

Original language	English
Pages (from-to)	17-23
Number of pages	7
Journal	Chemical Physics Letters
Volume	358
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(02)00537-7
Publication status	Published - May 24 2002
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Takano, Y., Taniguchi, T., Isobe, H., Kubo, T., Morita, Y., Yamamoto, K., Nakasuji, K., Takui, T., & Yamaguchi, K. (2002). Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair. Chemical Physics Letters, 358(1-2), 17-23. https://doi.org/10.1016/S0009-2614(02)00537-7

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abstract = "UHF, spin-polarized DFT, and CASSCF calculations have been performed for a 2,5,8-tri-t-butylphenalenyl radical dimeric pair and its simplified model to elucidate the characteristics of chemical bonding and the origin of strong antiferromagnetic coupling. The results show that the SOMO-SOMO overlap interaction is responsible for the strong antiferromagnetic interaction and intermediate covalent-bonding between the phenalenyl radicals. The t-butyl groups in the three β-positions hardly affect the magnetic coupling, simply playing steric hindrances in a crystalline state. Chemical indices can explain the bonding character and the efficiency of the electron correlation for the dimeric pair.",

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AU - Takano, Yu

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AU - Isobe, Hiroshi

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AU - Morita, Yasushi

AU - Yamamoto, Kagetoshi

AU - Nakasuji, Kazuhiro

AU - Takui, Takeji

AU - Yamaguchi, Kizashi

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AB - UHF, spin-polarized DFT, and CASSCF calculations have been performed for a 2,5,8-tri-t-butylphenalenyl radical dimeric pair and its simplified model to elucidate the characteristics of chemical bonding and the origin of strong antiferromagnetic coupling. The results show that the SOMO-SOMO overlap interaction is responsible for the strong antiferromagnetic interaction and intermediate covalent-bonding between the phenalenyl radicals. The t-butyl groups in the three β-positions hardly affect the magnetic coupling, simply playing steric hindrances in a crystalline state. Chemical indices can explain the bonding character and the efficiency of the electron correlation for the dimeric pair.

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