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Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives
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10.1063/1.3606579
/content/aip/journal/jcp/135/1/10.1063/1.3606579
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/1/10.1063/1.3606579

Figures

Image of FIG. 1.
FIG. 1.

Chemical structures of DCDPP and DCPP, the atom-labeling scheme is shown at the right.

Image of FIG. 2.
FIG. 2.

Spatial distributions of the LUMO and HOMO for DCDPP and DCPP.

Image of FIG. 3.
FIG. 3.

Temperature dependence of the internal conversion rates normalized at T0 (k IC,T /k IC,T0), from S1 to S0 states of DCDPP and DCPP with DRE (left) and without DRE (right), T0 = 20 K.

Image of FIG. 4.
FIG. 4.

Temperature dependence of the normalized fluorescence quantum yields (Φ F,T /Φ F,T0) from S1 to S0 states of DCDPP and DCPP, with DRE (left) and without DRE (right), referenced at T0 = 300 K.

Image of FIG. 5.
FIG. 5.

Contour map of Duschinsky rotation matrix for the lowest 40 normal modes in (a) DCDPP and (b) DCPP.

Image of FIG. 6.
FIG. 6.

Huang-Rhys factors for (a) DCDPP and (b) DCPP versus the normal mode wave numbers.

Image of FIG. 7.
FIG. 7.

Diagrammatic illustrations of the normal mode displacement vectors for the selected vibrational normal modes of DCDPP and DCPP.

Image of FIG. 8.
FIG. 8.

Contributions to the total reorganization energy from bond length, bond angle, and dihedral angle of (a) DCDPP and (b) DCPP.

Tables

Generic image for table
Table I.

Selected bond lengths (L, in Å), bond angles (A, in degree), and dihedral angles (D, in degree) for DCDPP and DCPP in their ground states (S0) and the first singlet excited states (S1). S1–S0 represents the difference between S1 and S0.

Generic image for table
Table II.

Effect of temperature on radiative (k r) and internal conversion rates (k IC) and fluorescence quantum yield (Φ F) of DCDPP, “no DRE” means without considering DRE.

Generic image for table
Table III.

Effect of temperature on radiative (k r) and internal conversion rates (k IC) and fluorescence quantum yield (Φ F) of DCPP, “no DRE” means without considering DRE.

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/content/aip/journal/jcp/135/1/10.1063/1.3606579
2011-07-07
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of radiative and non-radiative decay processes in pyrazine derivatives
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/1/10.1063/1.3606579
10.1063/1.3606579
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