Ab initio calculations of first hyperpolarizabilities for donor-acceptor azobenzenes and their dimers

Y. Okuno, S. Yokoyama, S. Mashiko

研究成果: ジャーナルへの寄稿Conference article

2 引用 (Scopus)

抄録

To understand the large nonlinear optical activities of azobenzene dendrons, which are dendritic macromolecules comprising donor-acceptor azobenzenes as branching units, we carried out ab initio calculations for azobenzene monomers, i.e., 4-dimethylamino-4′-carboxyazobenzene and 4-dimethylamino-2′-nitro-4′-carboxyazobenzene, and their dimers. We determined the stable structures and calculated the first hyperpolarizabilities, using the coupled-perturbed Hartree-Fock method. We found that two azobenzenes in the stable structure of each of the dimers have correlated orientations that produce a large overall dipole. The hyperpolarizabilities for the dimers were larger than those for the corresponding monomers. From these findings, we conclude that the poling of branching units by the interaction between azobenzene moieties within the azobenzene dendrons results in cone-shape structures that cause the large nonlinear optical activities.

元の言語英語
ページ(範囲)83-90
ページ数8
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics
26
発行部数1-3
出版物ステータス出版済み - 12 1 2000
イベントInternational Workshop on Molecular Design of Photonic Materials - Takarazuka, 日本
継続期間: 12 9 199912 10 1999

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Azobenzene
Dimers
optical activity
dimers
monomers
Dendrimers
macromolecules
cones
Monomers
dipoles
causes
Macromolecules
azobenzene
Cones
interactions

All Science Journal Classification (ASJC) codes

  • Control and Systems Engineering
  • Condensed Matter Physics

これを引用

Ab initio calculations of first hyperpolarizabilities for donor-acceptor azobenzenes and their dimers. / Okuno, Y.; Yokoyama, S.; Mashiko, S.

:: Molecular Crystals and Liquid Crystals Science and Technology Section B: Nonlinear Optics, 巻 26, 番号 1-3, 01.12.2000, p. 83-90.

研究成果: ジャーナルへの寄稿Conference article

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N2 - To understand the large nonlinear optical activities of azobenzene dendrons, which are dendritic macromolecules comprising donor-acceptor azobenzenes as branching units, we carried out ab initio calculations for azobenzene monomers, i.e., 4-dimethylamino-4′-carboxyazobenzene and 4-dimethylamino-2′-nitro-4′-carboxyazobenzene, and their dimers. We determined the stable structures and calculated the first hyperpolarizabilities, using the coupled-perturbed Hartree-Fock method. We found that two azobenzenes in the stable structure of each of the dimers have correlated orientations that produce a large overall dipole. The hyperpolarizabilities for the dimers were larger than those for the corresponding monomers. From these findings, we conclude that the poling of branching units by the interaction between azobenzene moieties within the azobenzene dendrons results in cone-shape structures that cause the large nonlinear optical activities.

AB - To understand the large nonlinear optical activities of azobenzene dendrons, which are dendritic macromolecules comprising donor-acceptor azobenzenes as branching units, we carried out ab initio calculations for azobenzene monomers, i.e., 4-dimethylamino-4′-carboxyazobenzene and 4-dimethylamino-2′-nitro-4′-carboxyazobenzene, and their dimers. We determined the stable structures and calculated the first hyperpolarizabilities, using the coupled-perturbed Hartree-Fock method. We found that two azobenzenes in the stable structure of each of the dimers have correlated orientations that produce a large overall dipole. The hyperpolarizabilities for the dimers were larger than those for the corresponding monomers. From these findings, we conclude that the poling of branching units by the interaction between azobenzene moieties within the azobenzene dendrons results in cone-shape structures that cause the large nonlinear optical activities.

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