Конформеры нуклеозидов в низкотемпературных матрицах аргона: ИК фурье-спектроскопия изолированных молекул тимидина, дейтеротимидина и квантово-механические расчеты

Translated title of the contribution: Nucleoside conformers in the low-temperature argon matrices: FTIR spectroscopy of isolated thymidine, deuterothymidine molecules and quantum mechanical calculations

A. Yu Ivanov, S. G. Stepanian, V. A. Karachevtsev, L. Adamowicz

Research output: Contribution to journalArticle

Abstract

The conformational equilibrium of thymidine and deuterothymidine molecules in low-temperature Ar matrices was investigated with using low-temperature Fourier transform infrared spectroscopy of the matrix isolation and quantum chemical calculations by the DFT/B3LYP and MP2 methods. It was established that two anti-conformers ta2_0, ta3_0 with different structures of the sugar ring: C2′-endo and C3′-endo dominate in low-temperature matrices. In the gas phase, each of these conformers has several low-barrier satellites that can be completely transformed into more stable structures when molecules are frozen in matrices. The main synconformer ts2_0 is stabilized by the intramolecular hydrogen bond O5′H∙∙∙O2, and the dominant conformation of the deoxyribose ring is C2′-endo. The significant loss in the population of ts2_0 structure to the anti-conformers ta2_0, ta3_0 can be explained by a smaller occupation of low-barrier conformer satellites. It is shown that the absorption band of the valence vibration νN3D may be split by the Fermi resonance.

Translated title of the contributionNucleoside conformers in the low-temperature argon matrices: FTIR spectroscopy of isolated thymidine, deuterothymidine molecules and quantum mechanical calculations
Original languageRussian
Pages (from-to)1181-1191
Number of pages11
JournalFizika Nizkikh Temperatur
Volume45
Issue number9
StatePublished - Jan 1 2019

Keywords

  • FTIR spectroscopy
  • Low-temperature matrix isolation
  • Nucleosides
  • Quantum-mechanical calculations

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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