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 journalArticlepeer-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 languageEnglish
Pages (from-to)17-23
Number of pages7
JournalChemical Physics Letters
Volume358
Issue number1-2
DOIs
Publication statusPublished - May 24 2002
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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