### 抄録

Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 1^{2+} and 2^{2+} were quite different from each other. In the planar C_{2v} geometry, the singlet-triplet splittings (ΔE_{S-T}) of 1^{2+} and 2^{2+} were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-triazinediyl is another effective ferromagnetic coupler for the aza-substituted systems.

元の言語 | 英語 |
---|---|

ページ（範囲） | 1777-1778 |

ページ数 | 2 |

ジャーナル | Synthetic Metals |

巻 | 85 |

発行部数 | 1-3 |

出版物ステータス | 出版済み - 3 15 1997 |

外部発表 | Yes |

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### All Science Journal Classification (ASJC) codes

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry

### これを引用

*Synthetic Metals*,

*85*(1-3), 1777-1778.

**Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals.** / Ito, Akihiro; Miyajima, Hiroki; Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.

研究成果: ジャーナルへの寄稿 › 記事

*Synthetic Metals*, 巻. 85, 番号 1-3, pp. 1777-1778.

}

TY - JOUR

T1 - Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

AU - Ito, Akihiro

AU - Miyajima, Hiroki

AU - Yoshizawa, Kazunari

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

PY - 1997/3/15

Y1 - 1997/3/15

N2 - Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 12+ and 22+ were quite different from each other. In the planar C2v geometry, 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 another effective ferromagnetic coupler for the aza-substituted systems.

AB - Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 12+ and 22+ were quite different from each other. In the planar C2v geometry, 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 another effective ferromagnetic coupler for the aza-substituted systems.

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UR - http://www.scopus.com/inward/citedby.url?scp=0031074423&partnerID=8YFLogxK

M3 - Article

VL - 85

SP - 1777

EP - 1778

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 1-3

ER -