Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification

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

doi:10.1016/j.cplett.2006.07.065

Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification

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

研究成果: Article › 査読

19 被引用数 (Scopus)

抄録

We have investigated the structural dependence of static second hyperpolarizabilities (γ) of polycyclic diphenalenyl radicals, i.e., IDPL, as-IDPL and TDPL, using the hybrid density functional theory method. It turns out that the diradical character of as-IDPL (0.923) is larger than that of IDPL (0.770) and is close to 1 (pure diradical state), which supports the fact that the γ of as-IDPL (472 × 10³ a.u.) is smaller than that of IDPL (2284 × 10³ a.u.). The replacement of a central benzene ring (as-IDPL) by a thiophene ring (TDPL) increases the γ (1375 × 10³ a.u.). This is predicted to be caused by the reduction of aromaticity of the central ring and by the hypervalency of the sulfur atom of the thiophene.

本文言語	English
ページ（範囲）	174-179
ページ数	6
ジャーナル	Chemical Physics Letters
巻	429
号	1-3
DOI	https://doi.org/10.1016/j.cplett.2006.07.065
出版ステータス	Published - 2006 9月 29
外部発表	はい

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

文献へのアクセス

10.1016/j.cplett.2006.07.065

他のファイルとリンク

フィンガープリント

「Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル

Nakano, M., Nakagawa, N., Ohta, S., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K., & Yamaguchi, K. (2006). Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification. Chemical Physics Letters, 429(1-3), 174-179. https://doi.org/10.1016/j.cplett.2006.07.065

Nakano, M, Nakagawa, N, Ohta, S, Kishi, R, Kubo, T, Kamada, K, Ohta, K, Champagne, B, Botek, E, Takahashi, H, Furukawa, SI, Morita, Y, Nakasuji, K & Yamaguchi, K 2006, 'Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification', Chemical Physics Letters, vol. 429, no. 1-3, pp. 174-179. https://doi.org/10.1016/j.cplett.2006.07.065

@article{d10c91a918c64e84a3cce615c1f43c0d,

title = "Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification",

abstract = "We have investigated the structural dependence of static second hyperpolarizabilities (γ) of polycyclic diphenalenyl radicals, i.e., IDPL, as-IDPL and TDPL, using the hybrid density functional theory method. It turns out that the diradical character of as-IDPL (0.923) is larger than that of IDPL (0.770) and is close to 1 (pure diradical state), which supports the fact that the γ of as-IDPL (472 × 103 a.u.) is smaller than that of IDPL (2284 × 103 a.u.). The replacement of a central benzene ring (as-IDPL) by a thiophene ring (TDPL) increases the γ (1375 × 103 a.u.). This is predicted to be caused by the reduction of aromaticity of the central ring and by the hypervalency of the sulfur atom of the thiophene.",

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

note = "Funding Information: This work was supported by Grant-in-Aid for Scientific Research (No. 18350007) from Japan Society for the Promotion of Science (JSPS), and Grant-in-Aid for Scientific Research on Priority Areas (No.18066010) from the Ministry of Education, Science, Sports and Culture of Japan. E.B. thanks the IUAP program No. P5-03 for her postdoctoral grant. B.C. thank the Belgian National Fund for Scientific Research for his Research Director position.",

year = "2006",

month = sep,

day = "29",

doi = "10.1016/j.cplett.2006.07.065",

language = "English",

volume = "429",

pages = "174--179",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Second hyperpolarizabilities of polycyclic diphenalenyl radicals

T2 - Effects of para/ortho-quinoid structures and central ring modification

AU - Nakano, Masayoshi

AU - Nakagawa, Nozomi

AU - Ohta, Suguru

AU - Kishi, Ryohei

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Takahashi, Hideaki

AU - Furukawa, Shin ichi

AU - Morita, Yasushi

AU - Nakasuji, Kazuhiro

AU - Yamaguchi, Kizashi

N1 - Funding Information: This work was supported by Grant-in-Aid for Scientific Research (No. 18350007) from Japan Society for the Promotion of Science (JSPS), and Grant-in-Aid for Scientific Research on Priority Areas (No.18066010) from the Ministry of Education, Science, Sports and Culture of Japan. E.B. thanks the IUAP program No. P5-03 for her postdoctoral grant. B.C. thank the Belgian National Fund for Scientific Research for his Research Director position.

PY - 2006/9/29

Y1 - 2006/9/29

N2 - We have investigated the structural dependence of static second hyperpolarizabilities (γ) of polycyclic diphenalenyl radicals, i.e., IDPL, as-IDPL and TDPL, using the hybrid density functional theory method. It turns out that the diradical character of as-IDPL (0.923) is larger than that of IDPL (0.770) and is close to 1 (pure diradical state), which supports the fact that the γ of as-IDPL (472 × 103 a.u.) is smaller than that of IDPL (2284 × 103 a.u.). The replacement of a central benzene ring (as-IDPL) by a thiophene ring (TDPL) increases the γ (1375 × 103 a.u.). This is predicted to be caused by the reduction of aromaticity of the central ring and by the hypervalency of the sulfur atom of the thiophene.

AB - We have investigated the structural dependence of static second hyperpolarizabilities (γ) of polycyclic diphenalenyl radicals, i.e., IDPL, as-IDPL and TDPL, using the hybrid density functional theory method. It turns out that the diradical character of as-IDPL (0.923) is larger than that of IDPL (0.770) and is close to 1 (pure diradical state), which supports the fact that the γ of as-IDPL (472 × 103 a.u.) is smaller than that of IDPL (2284 × 103 a.u.). The replacement of a central benzene ring (as-IDPL) by a thiophene ring (TDPL) increases the γ (1375 × 103 a.u.). This is predicted to be caused by the reduction of aromaticity of the central ring and by the hypervalency of the sulfur atom of the thiophene.

UR - http://www.scopus.com/inward/record.url?scp=33748434306&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33748434306&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.07.065

DO - 10.1016/j.cplett.2006.07.065

M3 - Article

AN - SCOPUS:33748434306

SN - 0009-2614

VL - 429

SP - 174

EP - 179

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -