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- W2369432883 abstract "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 CH 3 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 ν 9 (C5=C6 stretching + C6H12 in-plane bending), ν 16 (ring deformation), and ν 18 (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 ν 8 (C4=O9 stretching + N3H11 in-plane bending) vibrational mode is tuned by solvent, and the dependence of the normal mode displacement of ν 8 on solvent is similar to that for thymine." @default.
- W2369432883 created "2016-06-24" @default.
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- W2369432883 date "2013-01-01" @default.
- W2369432883 modified "2023-09-25" @default.
- W2369432883 title "A-Band Structural Dynamics of 1-Methylthymine" @default.
- W2369432883 hasPublicationYear "2013" @default.
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