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Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil
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10.1063/1.4811260
/content/aip/journal/ltp/39/6/10.1063/1.4811260
http://aip.metastore.ingenta.com/content/aip/journal/ltp/39/6/10.1063/1.4811260

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure and atom numbering of the main BrU tautomers.

Image of FIG. 2.
FIG. 2.

Frequency shifts (Δ, cm) of absorption bands of the experimental BrU spectra in Kr (1) and Ar (2) matrices in relation to Ne matrix. The dotted lines between Δ are drawn for clear illustration.

Image of FIG. 3.
FIG. 3.

Vibrational spectra in the region of stretching vibrations of pyrimidine ring and BrU deformation vibrations (1500–1000 cm): Ar matrix ( = 11 K, M/S = 800:1) (1); calculation by DFT/B3LYP/ 6–311++G(df,pd) method with frequency correction of the polynomial of degree two (2). FR is combination bands enhanced by Fermi resonance.

Image of FIG. 4.
FIG. 4.

Vibrational spectra in the BrU deformation region (1000–500 cm): Ar matrix ( = 11 K, M/S = 800:1) (1); calculation by DFT/B3LYP/ 6–311++G(df,pd) method with frequency correction of the polynomial of degree two (2). FR is combination bands enhanced by Fermi resonance.

Image of FIG. 5.
FIG. 5.

Temperature evaporation dependent of the population of minor BrU tautomers.

Image of FIG. 6.
FIG. 6.

Vibrational spectra in the νCO stretching region of BrU: (a) Ar matrix ( = 11 K, M/S = 800:1); vertical dotted line indicate the possible combination bands; (b) calculation by DFT/B3LYP/ 6–311++G(df,pd) method for BrU_0 (1); BrU_1 (2), and BrU_3 (3); (c) Kr matrix ( = 11 K, M/S = 800:1) (1); Ne matrix ( = 5 K, M/S = 700:1) (2).

Image of FIG. 7.
FIG. 7.

The variation frequency and intensity of BrU deformation vibration of NH groups in the Ar (1), Kr (2) and Ne (3) matrices: (a) out-of-plane vibration of N3H; (b) out-of-plane vibration of N1H.

Tables

Generic image for table
Table I.

Statistical parameters of discrepancies between experimental frequencies of BrU in Ne, Ar, Kr matrices and frequencies calculated by DFT/B3LYP method with different basis sets and polynomial corrections.

Generic image for table
Table II.

Full (, a.u) and relative energies (Δ, Δ, kJ/mol) of main BrU tautomers calculated by the different methods.

Generic image for table
Table III.

Frequencies and intensities of absorption bands measured in the νCO stretching region in Ne, Ar, and Kr matrices.

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/content/aip/journal/ltp/39/6/10.1063/1.4811260
2013-06-27
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil
http://aip.metastore.ingenta.com/content/aip/journal/ltp/39/6/10.1063/1.4811260
10.1063/1.4811260
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