Aggregation effects on two-photon absorption spectra of octupolar molecules

Kai Liu; Yanhua Wang; Yaoquan Tu; Hans Ågren; Yi Luo

doi:10.1063/1.2751190

Aggregation effects on two-photon absorption spectra of octupolar molecules

Kai Liu, Yanhua Wang, Yaoquan Tu, Hans Ågren, Yi Luo^*

^*此作品的通讯作者

AlbaNova University Centre

科研成果: 期刊稿件 › 文章 › 同行评审

12 引用（Scopus）

摘要

Aggregation effects on two-photon absorption cross sections of an octupolar molecule, 1,3,5-triamino-2,4,6-trinitrobenzene, have been examined by means of density functional theory calculations in combination with molecular dynamic simulations. It is shown that this octupolar molecule becomes polar in solution and forms aggregates due to the presence of hydrogen bonding between molecules, which can induce a strong redshift of the charge-transfer state and significantly alter the TPA cross section.

源语言	英语
文章编号	026101
期刊	Journal of Chemical Physics
卷	127
期	2
DOI	https://doi.org/10.1063/1.2751190
出版状态	已出版 - 2007
已对外发布	是

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Liu, K., Wang, Y., Tu, Y., Ågren, H., & Luo, Y. (2007). Aggregation effects on two-photon absorption spectra of octupolar molecules. Journal of Chemical Physics, 127(2), 文章 026101. https://doi.org/10.1063/1.2751190

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abstract = "Aggregation effects on two-photon absorption cross sections of an octupolar molecule, 1,3,5-triamino-2,4,6-trinitrobenzene, have been examined by means of density functional theory calculations in combination with molecular dynamic simulations. It is shown that this octupolar molecule becomes polar in solution and forms aggregates due to the presence of hydrogen bonding between molecules, which can induce a strong redshift of the charge-transfer state and significantly alter the TPA cross section.",

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AU - Liu, Kai

AU - Wang, Yanhua

AU - Tu, Yaoquan

AU - Ågren, Hans

AU - Luo, Yi

PY - 2007

Y1 - 2007

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AB - Aggregation effects on two-photon absorption cross sections of an octupolar molecule, 1,3,5-triamino-2,4,6-trinitrobenzene, have been examined by means of density functional theory calculations in combination with molecular dynamic simulations. It is shown that this octupolar molecule becomes polar in solution and forms aggregates due to the presence of hydrogen bonding between molecules, which can induce a strong redshift of the charge-transfer state and significantly alter the TPA cross section.

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Aggregation effects on two-photon absorption spectra of octupolar molecules

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