Ab initio MO study of diphenylamine derivatives

diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide

Akihiro Ito, Ken ichi Ota, Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

23 引用 (Scopus)

抄録

The electronic structures of four diphenylamine derivatives: diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide, often used in ferromagnetic model-polymers as a spin accommodator, are described using ab initio molecular orbital methods in the RHF, UHF and ROHF schemes at the STO-3G and 6-31G levels of calculation. The four 'skewed', 'planar', 'book' and 'morino' conformations related to the torsional motion characteristic of diphenyl molecules are examined in detail on the basis of the present calculations. The skewed conformation is predicted to be the most favourable of these molecules. The calculated geometrical parameters are in good agreement with the experimental results already reported.

元の言語英語
ページ(範囲)27-34
ページ数8
ジャーナルChemical Physics Letters
223
発行部数1-2
DOI
出版物ステータス出版済み - 6 10 1994
外部発表Yes

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Diphenylamine
Conformations
Derivatives
Molecules
Molecular orbitals
Electronic structure
molecules
molecular orbitals
Polymers
electronic structure
polymers
diphenyl

All Science Journal Classification (ASJC) codes

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

これを引用

Ab initio MO study of diphenylamine derivatives : diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide. / Ito, Akihiro; Ota, Ken ichi; Yoshizawa, Kazunari; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: Chemical Physics Letters, 巻 223, 番号 1-2, 10.06.1994, p. 27-34.

研究成果: ジャーナルへの寄稿記事

Ito, Akihiro ; Ota, Ken ichi ; Yoshizawa, Kazunari ; Tanaka, Kazuyoshi ; Yamabe, Tokio. / Ab initio MO study of diphenylamine derivatives : diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide. :: Chemical Physics Letters. 1994 ; 巻 223, 番号 1-2. pp. 27-34.
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