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.
| 元の言語 | 英語 |
|---|---|
| ページ（範囲） | 38-43 |
| ページ数 | 6 |
| ジャーナル | Journal of Organic Chemistry |
| 巻 | 62 |
| 発行部数 | 1 |
| 出版物ステータス | 出版済み - 1 1 1997 |
| 外部発表 | Yes |
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All Science Journal Classification (ASJC) codes
- Organic Chemistry
これを引用
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.
：: Journal of Organic Chemistry, 巻 62, 番号 1, 01.01.1997, p. 38-43.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl
AU - Ito, Akihiro
AU - Miyajima, Hiroki
AU - Yoshizawa, Kazunari
AU - Tanaka, Kazuyoshi
AU - Yamabe, Tokio
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
AB - 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.
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M3 - Article
AN - SCOPUS:0003138174
VL - 62
SP - 38
EP - 43
JO - Journal of Organic Chemistry
JF - Journal of Organic Chemistry
SN - 0022-3263
IS - 1
ER -