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Effects of Hydrogen Bonding on the Transition Properties of Ethanol–Water Clusters: A TD-DFT Study

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Abstract

In this work, time-dependent density functional theory method was used to study the electronic transitions of hydrogen-bonded ethanol–water complexes Dimer-I, Dimer-II and Trimer. The intermolecular hydrogen bonds H1···O1 and O···H2 were demonstrated by the optimized geometric structures of the three hydrogen-bonded ethanol–water complexes. It is demonstrated that the S1-state electronic transitions for ethanol monomer and the hydrogen-bonded complex Dimer-I (through HB-I) should be of LE nature on the ethanol molecule, while those of complexes Dimer-II and Trimer should be of CT character from the hydrogen-bonded water molecule (through HB-II) to the ethanol moiety. The different electronic transition types should be the reasons for the tiny redshift of the S1-state electronic energy for Dimer-I and the large blueshifts for Dimer-II and the Trimer compared with that of the ethanol monomer.

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Acknowledgments

This work was supported by the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China; Grant No. 124200510013.

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Authors and Affiliations

  1. Physics Laboratory, North China University of Water Resources and Electric Power, Zhengzhou, 450011, People’s Republic of China

    Dapeng Yang

  2. School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, People’s Republic of China

    Hepeng Wang

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  1. Dapeng Yang
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  2. Hepeng Wang
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Correspondence to Dapeng Yang.

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Yang, D., Wang, H. Effects of Hydrogen Bonding on the Transition Properties of Ethanol–Water Clusters: A TD-DFT Study. J Clust Sci 24, 485–495 (2013). https://doi.org/10.1007/s10876-012-0514-7

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  • DOI: https://doi.org/10.1007/s10876-012-0514-7

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