Origin of the blueshift of water molecules at interfaces of hydrophilic cyclic compounds

Katsufumi Tomobe, Eiji Yamamoto, Dušan Kojić, Yohei Sato, Masato Yasui, Kenji Yasuoka

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


Water molecules at interfaces of materials exhibit enigmatic properties. A variety of spectroscopic studies have observed a high-frequency motion in these water molecules, represented by a blueshift, at both hydrophobic and hydrophilic interfaces. However, the molecular mechanism behind this blueshift has remained unclear. Using Raman spectroscopy and ab initio molecular dynamics simulations, we reveal the molecular mechanism of the blueshift of water molecules around six monosaccharide isomers. In the first hydration shell, we found weak hydrogen-bonded water molecules that cannot have a stable tetrahedral water network. In the water molecules, the vibrational state of the OH bond oriented toward the bulk solvent strongly contributes to the observed blueshift. Our work suggests that the blueshift in various solutions originates from the vibrational motions of these observed water molecules.

Original languageEnglish
Article numbere1701400
JournalScience Advances
Issue number12
Publication statusPublished - 2017 Dec

ASJC Scopus subject areas

  • General


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