丁明翠, 张珍, 宋阳, 王传奎. Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 664-668. doi: 10.1088/1674-0068/23/06/664-668
Citation: 丁明翠, 张珍, 宋阳, 王传奎. Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 664-668. doi: 10.1088/1674-0068/23/06/664-668

Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives

doi: 10.1088/1674-0068/23/06/664-668
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974121) and the Open Fund of the State Key Laboratory of High Field Laser Physics of Shanghai Institute of Optics and Fine Me-chanics.
  • Received Date: 2010-07-15
  • The analytic response theory at density functional theory level is applied to investigate one-photon and two-photon absorption properties of a series of recently synthesized pyrene-core derivatives. The theoretical results show that there are a few charge-transfer states for each compound in the lower energy region. The one-photon absorption properties of the five investigated compounds are highly consistent with those given by experimental measure-ments. The two-photon absorption intensities of the compounds are greatly enhanced with the increments of the molecular sizes, in which the two-photon absorption cross section of the four-branched compound is about 5.6 times of that of the mono-branched molecule. Further-more, it is shown that the two-photon absorption properties are sensitive to the geometrical arrangements.
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Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives

doi: 10.1088/1674-0068/23/06/664-668
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974121) and the Open Fund of the State Key Laboratory of High Field Laser Physics of Shanghai Institute of Optics and Fine Me-chanics.

Abstract: The analytic response theory at density functional theory level is applied to investigate one-photon and two-photon absorption properties of a series of recently synthesized pyrene-core derivatives. The theoretical results show that there are a few charge-transfer states for each compound in the lower energy region. The one-photon absorption properties of the five investigated compounds are highly consistent with those given by experimental measure-ments. The two-photon absorption intensities of the compounds are greatly enhanced with the increments of the molecular sizes, in which the two-photon absorption cross section of the four-branched compound is about 5.6 times of that of the mono-branched molecule. Further-more, it is shown that the two-photon absorption properties are sensitive to the geometrical arrangements.

丁明翠, 张珍, 宋阳, 王传奎. Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 664-668. doi: 10.1088/1674-0068/23/06/664-668
Citation: 丁明翠, 张珍, 宋阳, 王传奎. Theoretical Studies on One-photon and Two-photon Absorption Properties of Pyrene-core Derivatives[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 664-668. doi: 10.1088/1674-0068/23/06/664-668

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