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Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: An anharmonic density functional theory study on 7-azaindole dimers
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10.1063/1.2759213
/content/aip/journal/jcp/127/5/10.1063/1.2759213
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2759213

Figures

Image of FIG. 1.
FIG. 1.

Azaindole dimer .

Image of FIG. 2.
FIG. 2.

(a) IR active N–H stretching mode. (b) Raman active low-frequency dimer stretching mode .

Image of FIG. 3.
FIG. 3.

Normal mode displacements of modes coupled strongly to (82). : IR active modes. : Raman active modes.

Image of FIG. 4.
FIG. 4.

: Experimental spectrum measured in at room temperature (solid lines), simulated spectra with homogeneous linewidths of (stick spectra) and (dashed lines) calculated for (a) and (b) . Magenta sticks mark hot bands originating from and green sticks mark hot bands originating from .

Tables

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Table I.

Harmonic frequencies and cubic force constants for and low-frequency modes (in ).

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Table II.

Normal modes included in the simulation of anharmonic spectra: numbering, scaled harmonic and experimental frequencies (in ), symmetry classification ( point group) and approximate description.

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Table III.

Important cubic force constants with characterizing Fermi resonance coupling (in ). (See Table II for numbering of normal modes and .)

Generic image for table
Table IV.

: Experimental frequencies (in ) and eigenvectors (contributions with coefficients ) of the calculated linear N–H stretching IR absorption spectrum. Harmonically scaled vibrational Hamiltonian (see text).

Generic image for table
Table V.

hot bands: Experimental frequencies (in ) and eigenvectors (contributions with coefficients ) of the calculated linear N–H stretching IR absorption spectrum. Harmonically scaled vibrational Hamiltonian (see text).

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/content/aip/journal/jcp/127/5/10.1063/1.2759213
2007-08-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: An anharmonic density functional theory study on 7-azaindole dimers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2759213
10.1063/1.2759213
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