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

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)38-43
Number of pages6
JournalJournal of Organic Chemistry
Volume62
Issue number1
Publication statusPublished - Jan 1 1997
Externally publishedYes

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Triazines
Electronic structure
Cations
Polymers
Molecules
3-phenylenediamine
aniline

All Science Journal Classification (ASJC) codes

  • Organic Chemistry

Cite this

Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl. / Ito, Akihiro; Miyajima, Hiroki; Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.

In: Journal of Organic Chemistry, Vol. 62, No. 1, 01.01.1997, p. 38-43.

Research output: Contribution to journalArticle

Ito, Akihiro ; Miyajima, Hiroki ; Yoshizawa, Kazunari ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl. In: Journal of Organic Chemistry. 1997 ; Vol. 62, No. 1. pp. 38-43.
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