Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units

Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Suguru Ohta, Nozomi Nakagawa, Hideaki Takahashi, Shin Ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

Research output: Contribution to journalArticlepeer-review

142 Citations (Scopus)

Abstract

The static second hyperpolarizabilities (γ) of polycyclic hydrocarbons involving phenalenyl radical units, IDPL and PDPL, are calculated by the hybrid density functional theory (DFT), BHandHLYP, method. These molecules exhibit intermediate and somewhat large diradical characters and turn out to provide about one-order larger γ values than similar size closed-shell polycyclic hydrocarbons, in which diradical character disappears. This is in agreement with our previous prediction that the diradical molecules with intermediate diradical charcaters tend to enhance γ values as compared to the closed-shell molecules.

Original languageEnglish
Pages (from-to)142-147
Number of pages6
JournalChemical Physics Letters
Volume418
Issue number1-3
DOIs
Publication statusPublished - 2006 Jan 25
Externally publishedYes

ASJC Scopus subject areas

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

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