Theoretical study on second hyperpolarizabilities of diradical systems

Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Kizashi Yamaguchi

Research output: Contribution to journalArticle

Abstract

We investigate the static second hyperpolarizabilities ( ) of singlet diradical molecules, i.e., 1,4-bis-(imidazole-2-ylidene)-cyclohexa-2,5-diene (BI2Y) and related molecule (BI2YN), by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the value of BI2Y with intermediate diradical character is about one-order as large as that of BI2YN with very small diradical character.

Original languageEnglish
Pages (from-to)29-32
Number of pages4
JournalNonlinear Optics Quantum Optics
Volume34
Issue number1-4 SPEC. ISS.
Publication statusPublished - 19 Dec 2005

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Molecules
dienes
Molecular orbitals
imidazoles
Density functional theory
molecules
molecular orbitals
density functional theory
imidazole

Keywords

  • Ab initio MO
  • Density functional method
  • Diradical
  • Open-shell molecule
  • Second hyperpolarizability
  • Singlet

Cite this

Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., ... Yamaguchi, K. (2005). Theoretical study on second hyperpolarizabilities of diradical systems. Nonlinear Optics Quantum Optics, 34(1-4 SPEC. ISS.), 29-32.
Nakano, Masayoshi ; Kishi, Ryohei ; Nakagawa, Nozomi ; Nitta, Tomoshige ; Kubo, Takashi ; Nakasuji, Kazuhiro ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Yamaguchi, Kizashi. / Theoretical study on second hyperpolarizabilities of diradical systems. In: Nonlinear Optics Quantum Optics. 2005 ; Vol. 34, No. 1-4 SPEC. ISS. pp. 29-32.
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Nakano, M, Kishi, R, Nakagawa, N, Nitta, T, Kubo, T, Nakasuji, K, Kamada, K, Ohta, K, Champagne, B, Botek, E & Yamaguchi, K 2005, 'Theoretical study on second hyperpolarizabilities of diradical systems', Nonlinear Optics Quantum Optics, vol. 34, no. 1-4 SPEC. ISS., pp. 29-32.

Theoretical study on second hyperpolarizabilities of diradical systems. / Nakano, Masayoshi; Kishi, Ryohei; Nakagawa, Nozomi; Nitta, Tomoshige; Kubo, Takashi; Nakasuji, Kazuhiro; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Yamaguchi, Kizashi.

In: Nonlinear Optics Quantum Optics, Vol. 34, No. 1-4 SPEC. ISS., 19.12.2005, p. 29-32.

Research output: Contribution to journalArticle

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T1 - Theoretical study on second hyperpolarizabilities of diradical systems

AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Nakagawa, Nozomi

AU - Nitta, Tomoshige

AU - Kubo, Takashi

AU - Nakasuji, Kazuhiro

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Yamaguchi, Kizashi

PY - 2005/12/19

Y1 - 2005/12/19

N2 - We investigate the static second hyperpolarizabilities ( ) of singlet diradical molecules, i.e., 1,4-bis-(imidazole-2-ylidene)-cyclohexa-2,5-diene (BI2Y) and related molecule (BI2YN), by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the value of BI2Y with intermediate diradical character is about one-order as large as that of BI2YN with very small diradical character.

AB - We investigate the static second hyperpolarizabilities ( ) of singlet diradical molecules, i.e., 1,4-bis-(imidazole-2-ylidene)-cyclohexa-2,5-diene (BI2Y) and related molecule (BI2YN), by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the value of BI2Y with intermediate diradical character is about one-order as large as that of BI2YN with very small diradical character.

KW - Ab initio MO

KW - Density functional method

KW - Diradical

KW - Open-shell molecule

KW - Second hyperpolarizability

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Nakano M, Kishi R, Nakagawa N, Nitta T, Kubo T, Nakasuji K et al. Theoretical study on second hyperpolarizabilities of diradical systems. Nonlinear Optics Quantum Optics. 2005 Dec 19;34(1-4 SPEC. ISS.):29-32.