Identification of vibrational modes in thymine bases by broadband far-infrared absorption spectroscopy

Yutaka Abe, Tomofumi Seki, Yoshimichi Ohki, Maya Mizuno

研究成果: Article

1 引用 (Scopus)

抄録

Far-infrared and THz absorption spectra were obtained for thymine bases. Quantum chemical calculations were also conducted to simulate the far-infrared spectrum using density functional theory. Three models were used for the simulations. In one model, a thymine monomer was assumed. The second model assumed a thymine dimer, where two pyrimidine rings were aligned antiparallel. The last model assumed a thymine trimer, in which four hydrogen bonds were formed in three pyrimidine rings placed on the same plane. By comparing the measurements and simulations, almost all the absorption peaks appearing from 100 to 600 cm-1 could be assigned to torsional or skeletal vibrations of a pyrimidine ring. On the other hand, absorption peaks appearing in the THz range from 16.7 to 167 cm-1 were assigned to intermolecular vibrations.

元の言語English
記事番号052002
ジャーナルJapanese journal of applied physics
58
発行部数5
DOI
出版物ステータスPublished - 2019 1 1

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thymine
Infrared absorption
Absorption spectroscopy
infrared absorption
Infrared spectroscopy
vibration mode
absorption spectroscopy
pyrimidines
infrared spectroscopy
broadband
rings
Infrared radiation
torsional vibration
vibration
trimers
Dimers
Density functional theory
Absorption spectra
Hydrogen bonds
infrared spectra

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

これを引用

Identification of vibrational modes in thymine bases by broadband far-infrared absorption spectroscopy. / Abe, Yutaka; Seki, Tomofumi; Ohki, Yoshimichi; Mizuno, Maya.

:: Japanese journal of applied physics, 巻 58, 番号 5, 052002, 01.01.2019.

研究成果: Article

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