Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl

Akihiro Ito, Hiroki Miyajima, Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: Contribution to journalArticle査読

19 被引用数 (Scopus)

抄録

Ab initio MO study (at the ROHF, GVB, and CASSCF levels) of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are model molecules of two possible high-spin polymers, poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals, is presented. On the basis of qualitative MO considerations, it was seen that the electronic structures of 12+ and 22+ differed considerably. The singlet-triplet splittings (ΔES-T) of 12+ and 22+ were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-Triazinediyl is shown to be a strong ferromagnetic coupler for aza-substituted systems.

本文言語英語
ページ(範囲)38-43
ページ数6
ジャーナルJournal of Organic Chemistry
62
1
出版ステータス出版済み - 1 1 1997
外部発表はい

All Science Journal Classification (ASJC) codes

  • Organic Chemistry

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