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 › peer-review

31 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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10.1016/S0009-2614(02)00537-7

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Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair. / Takano, Yu; Taniguchi, Takeshi; Isobe, Hiroshi; Kubo, Takashi; Morita, Yasushi; Yamamoto, Kagetoshi; Nakasuji, Kazuhiro; Takui, Takeji; Yamaguchi, Kizashi.

In: Chemical Physics Letters, Vol. 358, No. 1-2, 24.05.2002, p. 17-23.

Research output: Contribution to journal › Article › peer-review

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AU - Yamamoto, Kagetoshi

AU - Nakasuji, Kazuhiro

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