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Theoretical Approach to Chemical Reactions and Photochemical Processes in Ionic Liquid

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Molecular Basics of Liquids and Liquid-Based Materials

Part of the book series: Physical Chemistry in Action ((PCIA))

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Abstract

Electronic structure governs the essential part of chemical reaction and photoexcitation. Hence, quantum chemistry plays a fundamental role in the understanding of the chemical phenomena in the condensed phase. This situation holds in the ionic liquid system as well, but further difficulties are recognized. In this chapter, we will focus on chemical reactions and solvatochromism in ionic liquids systems. Two hybrid approaches between quantum chemistry and statistical mechanics are explained, namely RISM–SCF–SEDD and QM/MM–MD. In particular, the details of the bathochromic shifts of a N, N-dimethyl-4-nitroaniline molecule in [BMIM][BF4] and some conventional solvents were discussed using QM/MM–MD.

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Acknowledgements

We thank all the collaborators.

Author information

Authors and Affiliations

  1. Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto, Japan

    Hiroshi Nakano & Hirofumi Sato

  2. Elements Strategy Initiative for Catalysts and Batteries, Kyoto University, Kyoto, Japan

    Hiroshi Nakano & Hirofumi Sato

  3. Division of Molecular Chemistry and Biochemistry, Faculty of Science and Engineering, Doshisha University, Kyoto, Japan

    Yoshifumi Kimura

  4. Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan

    Hirofumi Sato

Authors
  1. Hiroshi Nakano
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  2. Yoshifumi Kimura
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  3. Hirofumi Sato
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Corresponding author

Correspondence to Hirofumi Sato .

Editor information

Editors and Affiliations

  1. Meijo University, Nagoya, Japan

    Katsura Nishiyama

  2. Nagoya University, Nagoya, Japan

    Tsuyoshi Yamaguchi

  3. Saga University, Saga, Japan

    Toshiyuki Takamuku

  4. Kyushu University, Fukuoka, Japan

    Norio Yoshida

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Nakano, H., Kimura, Y., Sato, H. (2021). Theoretical Approach to Chemical Reactions and Photochemical Processes in Ionic Liquid. In: Nishiyama, K., Yamaguchi, T., Takamuku, T., Yoshida, N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. https://doi.org/10.1007/978-981-16-5395-7_9

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