Singlet diradical character from experiment

Kenji Kamada, Koji Ohta, Akihiro Shimizu, Takashi Kubo, Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoît Champagne, Masayoshi Nakano

Research output: Contribution to journalArticle

125 Citations (Scopus)

Abstract

Understanding the electronic structure of the singlet diradical state tackles the fundamentals of the chemical bond itself. The singlet diradical character is a key factor, which determines the chemical reactivity, the reaction products, as well as the chemical/physical (electronic, optical and magnetic) properties, although this quantity is defined in a purely theoretical manner. In this Letter, on the basis of the valence configuration interaction scheme, we present an explicit connection between the singlet diradical character and measured quantities obtained from one-and two-photon absorption spectra as well as from phosphorescence and electron spin resonance peaks. This enables us to estimate the singlet diradical character experimentally.

Original languageEnglish
Pages (from-to)937-940
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume1
Issue number6
DOIs
Publication statusPublished - 2010 Mar 18
Externally publishedYes

Keywords

  • General theory
  • Molecular structure
  • Quantum chemistry

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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    Kamada, K., Ohta, K., Shimizu, A., Kubo, T., Kishi, R., Takahashi, H., Botek, E., Champagne, B., & Nakano, M. (2010). Singlet diradical character from experiment. Journal of Physical Chemistry Letters, 1(6), 937-940. https://doi.org/10.1021/jz100155s