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^*

^*Corresponding author for this work

AlbaNova University Centre

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

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.

Original language	English
Article number	026101
Journal	Journal of Chemical Physics
Volume	127
Issue number	2
DOIs	https://doi.org/10.1063/1.2751190
Publication status	Published - 2007
Externally published	Yes

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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), Article 026101. https://doi.org/10.1063/1.2751190

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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

Abstract

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