Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes:: Diradical character, charged state, and spin state dependences

被引：108

作者：

Nakano, M ^{[1
]}

Kishi, R

Nakagawa, N

Ohta, S

Takahashi, H

Furukawa, SI

Kamada, K

Ohta, K

Champagne, B

Botek, E

Yamada, S

Yamaguchi, K

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[2] Natl Inst Adv Ind Sci & Technol, Photon Res Inst, Ikeda, Osaka 5638577, Japan

[3] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

[4] Osaka Univ, Dept Chem, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 12期

关键词：

D O I：

10.1021/jp056672z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The second hyperpolarizabilities of bisimidazole- and bistriazole-benzene compounds have been calculated at different levels of approximation to unravel the effects of diradical character as well as of charge and spin multiplicity. The largest second hyperpolarizabilities are associated with intermediate diradical character, provided positive charging does not compensate for this effect. For the neutral diradical bisimidazole compound, the sin-let diradical species possesses a second hyperpolarizability two to three times larger than the corresponding triplet, demonstrating the possibility of spin state control of the third-order NLO responses for diradical species.

引用

页码：4238 / 4243

页数：6

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