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Effects of Different-Type Intermolecular Hydrogen Bonds on the Geometrical and Spectral Properties of 6-Aminocoumarin Clusters in Solution

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Abstract

The geometrical and spectral properties of the hydrogen-bonded clusters formed by 6-aminocoumarin (6AC) with solvents of different hydrogen-bonding abilities have been investigated at the CPCM-PBE0/6-311++G(d, p) level of theory. Upon photoexcitation, A type hydrogen bonds will be weakened whereas hydrogen bonds of B and C types should be strengthened. The weakening of hydrogen bond A is responsible for the blue-shifts of the absorption spectra in HFIP and TFE while strengthening of hydrogen bonds B1 and B2 are the reasons for the red-shifts of the absorption spectra in DMSO. The absorption spectra of cluster 6AC–(H2O)3 is in better agreement with the experimental result than 6AC–(H2O)5, which dose not support the conjecture of E. Krystkowiak. Moreover, the stabilization effects of the different types of intermolecular hydrogen bonding on the absorption spectra properties of the hydrogen-bonded 6AC clusters are discussed in detail.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 11274096), the China Postdoctoral Science Foundation Funded Project (Grant No. 2013M530951), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China (Grant No. 124200510013) and the Science and Technology Research Key Project of Education Department of Henan Province of China (Grant No. 13A140690).

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Authors and Affiliations

  1. Physics Laboratory, North China University of Water Resources and Electric Power, Zhengzhou, 450045, People’s Republic of China

    Dapeng Yang

  2. Department of Physics, Henan Normal University, Xinxiang, 453007, People’s Republic of China

    Yonggang Yang & Yufang Liu

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  1. Dapeng Yang
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  2. Yonggang Yang
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  3. Yufang Liu
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Correspondence to Dapeng Yang.

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Yang, D., Yang, Y. & Liu, Y. Effects of Different-Type Intermolecular Hydrogen Bonds on the Geometrical and Spectral Properties of 6-Aminocoumarin Clusters in Solution. J Clust Sci 25, 467–481 (2014). https://doi.org/10.1007/s10876-013-0625-9

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