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FTIR spectra and conformations of -deoxyuridine in Kr matrices
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Image of FIG. 1.
FIG. 1.

The molecular structure and atom numbering of syn-conformations -deoxyuridine: dU_s2 conformer with -endo conformation of -deoxyribose ; dU_s1 conformer with -endo conformation of -deoxyribose . Intramolecular H-bonds are represented with dashed lines.

Image of FIG. 2.
FIG. 2.

The evaporation scheme with flat cryomirror and cryoretroreflector with the relationship of the intensity of molecular beam as function of the distances between the cell and cold substrate. is expressed in units of the radius of the outlet nozzle of cell. This scheme reflects actual distances of cryosubstrates from the nozzle of the evaporation cell.

Image of FIG. 3.
FIG. 3.

The comparison of FTIR spectra of -deoxyuridine in: Ar matrix at flat mirror (, ) (1), Kr matrices at flat mirror (, ) (2), Kr matrices at retroreflector (, ) (3) in the , stretching region ).

Image of FIG. 4.
FIG. 4.

The influence of globar irradiation on the water bands in Kr matrices with -deoxyuridine (, ). The temporal interval is .

Image of FIG. 5.
FIG. 5.

The manifestation of water impurity bands in the different matrices: Ar matrix with 1-methyluracil (1), Ar matrix with -deoxyuridine (2), Kr matrices at flat mirror (3).

Image of FIG. 6.
FIG. 6.

Effect of UV irradiation on the FTIR of spectrum of -deoxyuridine isolated in Kr matrix (, ) in the , stretching region : spectrum before UV irradiation (1); spectrum after UV irradiation (2); difference spectrum after UV irradiation (3).

Image of FIG. 7.
FIG. 7.

The energy relaxation profile between dU_s2 and dU_s1 conformers along dihedral angle , calculated by the methods DFT/cc-pvdz (circles) and MP2/cc-pvdz (squares).


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Table I.

The frequencies and intensities of experimental spectral bands in the FTIR spectra of -deoxyuridine in Kr matrices and calculated ones (DFT/cc-pvdz) for dU_s1 and dU_s2 conformers.

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Table II.

The time [s] of transition of one-half of the molecules from one conformer to another, calculated by Eqs. (1)–(5) (the reverse transition was ignored).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: FTIR spectra and conformations of 2′-deoxyuridine in Kr matrices