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Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative
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10.1063/1.2906125
/content/aip/journal/jcp/128/16/10.1063/1.2906125
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2906125

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometry of 1-methyluracil dimer.

Image of FIG. 2.
FIG. 2.

FT-IR spectra of I-methyluracil in the range of (a) and (b) .

Image of FIG. 3.
FIG. 3.

Low-frequency Raman spectrum (a) and Raman spectrum (b) of the polycrystalline 1-methyluracil (in the ranges of 50–400 and , respectively).

Image of FIG. 4.
FIG. 4.

Comparison between experimental (solid bold line) and theoretical spectra [anharmonic calculation, Dirac functions (solid line) and harmonic calculation (dashed line)] for 1-methyluracil.

Image of FIG. 5.
FIG. 5.

Comparison between experimental (solid bold line) and theoretical spectra [anharmonic calculation, Dirac functions (solid line) and harmonic calculation (dashed line)] for deuterated 1-methyluracil.

Tables

Generic image for table
Table I.

Optimized geometry of 1-methyluracil dimer by the method.

Generic image for table
Table II.

Observed and calculated vibrational frequencies for I-methyluracil dimer (, bending in-plane vibrations; , torsion vibrations; , bending out-of-plane vibrations; , stretching vibrations; subscript “rings” refers to aromatic rings vibrations; subscript “met” stands for “methyl” and refers to methyl group vibrations; subscript “” stands for “symmetric,” referring to the symmetry of the dimer; subscript “” stands for “antisymmetric,” referring to the symmetry of the dimer.)

Generic image for table
Table III.

Optimized parameters (the frequencies of the N–H and N–D stretching vibrations were taken as 2810 and , respectively; dissociation energies were taken as ).

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/content/aip/journal/jcp/128/16/10.1063/1.2906125
2008-04-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2906125
10.1063/1.2906125
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