Citation: LI Ming-Juan, LIU Ming-Xia, ZHENG Xu-Ming. A-Band Structural Dynamics of 1-Methylthymine[J]. Acta Physico-Chimica Sinica, ;2013, 29(05): 903-910. doi: 10.3866/PKU.WHXB201302272 shu

A-Band Structural Dynamics of 1-Methylthymine

1.
Key Laboratory of Advanced Textiles Materials and Manufacturing Technology of the Ministry of Education, and Engineering Research Center for Eco-dyeing and Finishing of Textiles of the Ministry of Education, Department of Chemistry, Zhenjiang Sci-Tech University, Hangzhou 310018, P. R. China

Received Date: 18 December 2012
Available Online: 27 February 2013
Fund Project: 国家自然科学基金(21033002) (21033002)国家重点基础研究发展规划项目(973) (2013CB834604)资助 (973) (2013CB834604)

Resonance Raman spectra at five excitations covering the A- and B-band absorptions of 1-methylthymine (MT) were acquired. The Franck-Condon region structural dynamics and electronic transitions of MT were studied in conjunction with density functional theory calculations. The A- and B-band absorptions are assigned as π_H→π_L^*/π_H-2→π_L+2^* and π_H→π_L+2^*/π_H-2→π_L^* transitions, respectively, using the B3LYP/6-311 + G(d,p) level of theory. The hyper-conjugation interaction between the CH₃ group and pyrimidine ring leads to a noticeable red-shift in λ_max of the A-band absorption for MT, relative to that for thymine. It also significantly affects the Franck-Condon region structural dynamics of MT. The A- and B-band resonance Raman spectra are respectively assigned as the 14 and 11 fundamentals, their overtones and combination bands.The A-band resonance Raman intensities of MT are dominated by the v₉ (C5＝C6 stretching + C6H12 in-plane bending), v₁₆(ring deformation) and v₁₈ (N3C2N1 asymmetric stretching+C4C5C10 asymmetric stretching) modes. This indicates that the structural dynamics of MT are mainly along these reaction coordinates. The effect of solvent on the structural dynamics was examined. The Raman activity of the v₈(C4＝O9 stretching+N3H11 in-plane bending) vibrational mode is tuned by solvent, and the dependence of the normal mode displacement of v₈ on solvent is similar to that for thymine.
- 1-Methylthymine,
- Structural dynamics,
- Resonance Raman spectrum,
- Density functional theory,
- Vibrational spectrum,
- Electronic spectrum
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