研究者情報

タカス　ユウイチ   TAKASU YUICHI   高須雄一    所属   医学部医学科 生理学(物理学)    職種   講師
論文種別	原著
言語種別	英語
査読の有無	査読あり
表題	Energy-dissipation of OH-stretching in tetrahydrofuran clathrate hydrate by Raman spectroscopy and DFT calculation
掲載誌名	正式名：Vibrational Spectroscopy ISSNコード：09242031
掲載区分	国外
出版社名	Elsevier B.V.
巻・号・頁	85,11-15頁
著者・共著者	Masahiro Kato, Satoru Matsumoto, Akito Takashima, Yasuhiro Fujii, Yuichi Takasu, Izumi Nishio
担当区分	責任著者
発行年月	2016/07
概要	Temperature dependences of a Raman spectrum of a tetrahydrofuran clathrate hydrate (THF-CH) and an ice Ih are measured in 2800–3500 cm−1 from 4 to 250 K. A quality factor (Q factor) of a main peak at 3100 cm−1, which is assigned as an OH-stretching mode of H2O molecules, is discussed. An energy-dissipation of H2O molecules in the THF-CH is larger than that of the ice Ih for all temperatures in this study, since the THF-CH has the lower Q factor than the ice Ih. Molecular orbitals of a "THF-CH-like cluster" are calculated by density-functional theory to confirm a guest-host interaction in the THF-CH. HOMOs of the THF molecule and H2O molecules almost filled inside of a water-cage. This means that the THF interacts directly with H2O molecules of the water-cage. From the experimental and theoretical results, it is concluded that the direct guest-host interactions are the extra energy-dissipation channel of the OH-stretching mode in THF-CH.
DOI	10.1016/j.vibspec.2016.03.022