A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers

Yusuke Kanematsu, Hiroyuki S. Kato, Shinya Yoshimoto, Akira Ueda, Susumu Yamamoto, Hatsumi Mori, Jun Yoshinobu, Iwao Matsuda, Masanori Tachikawa

研究成果: Article査読

抄録

In order to investigate the possibility of the electric field control of proton transfer in the interface hydrogen-bond on self-assembled monolayer, we computationally evaluated the dependence of the potential energy curve along the proton transfer coordinate on the external electric field. It was demonstrated that the stable position of the proton can be switched from the hydrogen-bonding donor to acceptor according to the electric field, via the formation of the low-barrier hydrogen bond. By comparing with several hydrogen-bonding moieties from biomolecules, we confirmed that the switching threshold field is correlated with the pKa difference of the donor and acceptor.

本文言語English
論文番号137091
ジャーナルChemical Physics Letters
741
DOI
出版ステータスPublished - 2020 2 16
外部発表はい

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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