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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	174-179
Nombre de pages	6
journal	Chemical Physics Letters
Volume	429
Numéro de publication	1-3
Les DOIs	https://doi.org/10.1016/j.cplett.2006.07.065
Etat de la publication	Publié - 29 sept. 2006

Accès au document

10.1016/j.cplett.2006.07.065

Autres fichiers et liens

Link to publication in Scopus

Contient cette citation

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

@article{020eff29c7f84523a14e401473813e04,

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",

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",

}

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, Numéro 1-3, p. 174-179. https://doi.org/10.1016/j.cplett.2006.07.065

Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification. / Nakano, Masayoshi; Nakagawa, Nozomi; Ohta, Suguru et al.
Dans: Chemical Physics Letters, Vol 429, Numéro 1-3, 29.09.2006, p. 174-179.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

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

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

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 -

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

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Contient cette citation