Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

Suguru Ohta; Masayoshi Nakano; Takashi Kubo; Kenji Kamada; Koji Ohta; Ryohei Kishi; Nozomi Nakagawa; Benoît Champagne; Edith Botek; Shin Ya Umezaki; Akihito Takebe; Hideaki Takahashi; Shin Ichi Furukawa; Yasushi Morita; Kazuhiro Nakasuji; Kizashi Yamaguchi

doi:10.1016/j.cplett.2006.01.022

Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Shin Ya Umezaki, Akihito Takebe, Hideaki Takahashi, Shin Ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.

Original language	English
Pages (from-to)	432-437
Number of pages	6
Journal	Chemical Physics Letters
Volume	420
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.01.022
Publication status	Published - 21 Mar 2006

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Ohta, S., Nakano, M., Kubo, T., Kamada, K., Ohta, K., Kishi, R., Nakagawa, N., Champagne, B., Botek, E., Umezaki, S. Y., Takebe, A., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K., & Yamaguchi, K. (2006). Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge. Chemical Physics Letters, 420(4-6), 432-437. https://doi.org/10.1016/j.cplett.2006.01.022

@article{eef0e59914484248b23084604b858300,

title = "Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge",

abstract = "The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.",

author = "Suguru Ohta and Masayoshi Nakano and Takashi Kubo and Kenji Kamada and Koji Ohta and Ryohei Kishi and Nozomi Nakagawa and Beno{\^i}t Champagne and Edith Botek and Umezaki, {Shin Ya} and Akihito Takebe and Hideaki Takahashi and Furukawa, {Shin Ichi} and Yasushi Morita and Kazuhiro Nakasuji and Kizashi Yamaguchi",

year = "2006",

month = mar,

day = "21",

doi = "10.1016/j.cplett.2006.01.022",

language = "English",

volume = "420",

pages = "432--437",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-6",

}

Ohta, S, Nakano, M, Kubo, T, Kamada, K, Ohta, K, Kishi, R, Nakagawa, N, Champagne, B, Botek, E, Umezaki, SY, Takebe, A, Takahashi, H, Furukawa, SI, Morita, Y, Nakasuji, K & Yamaguchi, K 2006, 'Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge', Chemical Physics Letters, vol. 420, no. 4-6, pp. 432-437. https://doi.org/10.1016/j.cplett.2006.01.022

TY - JOUR

T1 - Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

AU - Ohta, Suguru

AU - Nakano, Masayoshi

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Kishi, Ryohei

AU - Nakagawa, Nozomi

AU - Champagne, Benoît

AU - Botek, Edith

AU - Umezaki, Shin Ya

AU - Takebe, Akihito

AU - Takahashi, Hideaki

AU - Furukawa, Shin Ichi

AU - Morita, Yasushi

AU - Nakasuji, Kazuhiro

AU - Yamaguchi, Kizashi

PY - 2006/3/21

Y1 - 2006/3/21

N2 - The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.

AB - The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.

UR - http://www.scopus.com/inward/record.url?scp=33644694249&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.01.022

DO - 10.1016/j.cplett.2006.01.022

M3 - Article

AN - SCOPUS:33644694249

SN - 0009-2614

VL - 420

SP - 432

EP - 437

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

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