Abstract
The conformational equilibrium of thymidine and deuterothymidine molecules in lowerature Ar matrices has been studied using lowerature matrix-isolation Fourier IR spectroscopy and quantum-chemical calculations by the DFT/B3LYP and MP2 methods. It has been found that two anti-conformers ta2-0 and ta3-0 with different structures of the sugar ring, C2′-endo and C3′-endo, predominate in lowerature matrices. In isolated state, each of these conformers has a few low-barrier satellites that can fully pass into more stable structures when a molecule enters the matrix. The main syn conformer ts2-0 is stabilized by an intramolecular hydrogen bond between the O5′H group of the sugar and the C2O group of the base (O5′HO2), while C2′-endo is the predominant conformation of the deoxyribose ring. The considerably lower population of ts2-0 compared to the anti-conformers ta2-0, ta3-0 can be explained by the smaller population of satellite conformations. It has been shown that the absorption band of νN3D stretching vibration is split by the Fermi resonance.
Original language | English (US) |
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Pages (from-to) | 1181-1191 |
Number of pages | 11 |
Journal | Low Temperature Physics |
Volume | 45 |
Issue number | 9 |
DOIs | |
State | Published - Sep 1 2019 |
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)