Ab initio MO study of diphenylamine derivatives: diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide

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

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)27-34
Number of pages8
JournalChemical Physics Letters
Volume223
Issue number1-2
DOIs
Publication statusPublished - Jun 10 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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