Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π-π distance of 3.137 Å. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.

Original languageEnglish
Pages (from-to)97-104
Number of pages8
JournalChemical Physics Letters
Volume454
Issue number1-3
DOIs
Publication statusPublished - 2008 Mar 10

ASJC Scopus subject areas

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

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