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A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states

  • Research Article
  • Published:
Central European Journal of Chemistry

Abstract

The excited states of cis-trans formic acid dimer and its monomers have been investigated by time-dependent density functional theory (TDDFT) method. The formation of intermolecular hydrogen bonds O1-H1...O2=C2 and C2-H2...O4=C1 induces bond length lengthening of the groups related to the hydrogen bond, while that of the C2-H2 group is shortened. It is demonstrated that the red-shift hydrogen bond O1-H1...O2=C2 and blue-shift hydrogen bond C2-H2...O4=C1 are both weakened when excited to the S1 state. Moreover, it is found that the groups related to the formation of red-shift hydrogen bond O1-H1...O2=C2 are both strengthened in the S1 state, while the groups related to the blue-shift hydrogen bond C2-H2...O4=C1 are both weakened. This will provide information for the photochemistry and photophysical study of red- and blue-shift hydrogen bond.

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Authors and Affiliations

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

    Dapeng Yang

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

    Dapeng Yang, Yonggang Yang & Yufang Liu

Authors
  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. A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states. cent.eur.j.chem. 11, 171–179 (2013). https://doi.org/10.2478/s11532-012-0143-x

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  • DOI: https://doi.org/10.2478/s11532-012-0143-x

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