Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

M. Nakano, H. Fukui, H. Nagai, T. Minami, R. Kishi, H. Takahashi

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The longitudinal static second hyperpolarizabilities (γ) of one-dimensional open-shell singlet diphenalenyl radical clusters (up to trimer) are investigated using the spin-unrestricted hybrid density functional theory, UBHandHLYP, method. The longitudinal γ values per monomer for these clusters are found to significantly increase with increasing the number of monomers: the increase ratio [γ/n(n-mer)/γ(monomer)] is 2.0 (dimer) and 3.1 (trimer). The significant enhancement is predicted to be caused by the field-induced intermolecular virtual charge transfer between the both-end-phenalenyl rings, originating in the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.

Original languageEnglish
Pages (from-to)2413-2415
Number of pages3
JournalSynthetic Metals
Volume159
Issue number21-22
DOIs
Publication statusPublished - 2009 Nov

Keywords

  • Hyperpolarizability
  • Nonlinear optics
  • Open-shell system
  • Radical
  • Spin multiplicity

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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