Hong-juan Ding, Jie Sun, Chuan-kui Wang. Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 666-670. doi: 10.1088/1674-0068/25/06/666-670
Citation: Hong-juan Ding, Jie Sun, Chuan-kui Wang. Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 666-670. doi: 10.1088/1674-0068/25/06/666-670

Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore

doi: 10.1088/1674-0068/25/06/666-670
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974121), the National Basic Research Program of China (No.2011CB808100), and the Natural Science Foundation of Shandong Province (No.ZR2010AZ002).
  • Received Date: 2012-09-05
  • The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory level. A computational scheme is developed tosimulate a proton attached to an atom. The numerical results show that large changes in both one- and two-photon absorption properties are observed when the compound is transformed from neutral to threefold protonated states. When the compound is protonated, more charge transfer states appear and the absorption band has a red-shift. Furthermore, the two-photon absorption cross-section is largely enhanced. The theoretical calculations demonstrate the protonation effect on promoting the intramolecular charge transfer strength. The results present qualitative agreement with the experimental observations. A two-photon absorption switch with the compound TA based on the protonation effect is proposed.
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Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore

doi: 10.1088/1674-0068/25/06/666-670
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974121), the National Basic Research Program of China (No.2011CB808100), and the Natural Science Foundation of Shandong Province (No.ZR2010AZ002).

Abstract: The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory level. A computational scheme is developed tosimulate a proton attached to an atom. The numerical results show that large changes in both one- and two-photon absorption properties are observed when the compound is transformed from neutral to threefold protonated states. When the compound is protonated, more charge transfer states appear and the absorption band has a red-shift. Furthermore, the two-photon absorption cross-section is largely enhanced. The theoretical calculations demonstrate the protonation effect on promoting the intramolecular charge transfer strength. The results present qualitative agreement with the experimental observations. A two-photon absorption switch with the compound TA based on the protonation effect is proposed.

Hong-juan Ding, Jie Sun, Chuan-kui Wang. Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 666-670. doi: 10.1088/1674-0068/25/06/666-670
Citation: Hong-juan Ding, Jie Sun, Chuan-kui Wang. Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 666-670. doi: 10.1088/1674-0068/25/06/666-670

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