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Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes
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10.1063/1.2202735
/content/aip/journal/jcp/124/20/10.1063/1.2202735
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2202735

Figures

Image of FIG. 1.
FIG. 1.

Sketch of diphenylamine with the numbering of substitution positions.

Image of FIG. 2.
FIG. 2.

Comparison between theoretical and experimental for DPA, -NDPA, mono- and disubstituted DPA. All values are in nm. As experimental value, the average between the lowest and highest has been selected. The closed squares (open circles) are for the main (secondary) transitions.

Image of FIG. 3.
FIG. 3.

Frontier orbitals of DPA computed at the C-PCM(EtOH)-PBE0/ level. From top to bottom: , LUMO, HOMO, and .

Image of FIG. 4.
FIG. 4.

The HOMO (bottom) and LUMO (top) of 2-NDPA. See Fig. 3 for more details.

Image of FIG. 5.
FIG. 5.

The HOMO (bottom) and LUMO (top) of 4-NDPA. See Fig. 3 for more details.

Image of FIG. 6.
FIG. 6.

Sketch of the HOMO (bottom), LUMO (center), and (top) for 2,4-NDPA. See Fig. 3 for more details.

Image of FIG. 7.
FIG. 7.

Relationship between and (see Table IV).

Tables

Generic image for table
Table I.

Basis set study for the (in nm) of DPA derivatives. All calculations have been performed with the PBE0 functional and the C-PCM(EtOH) model. The geometry is optimized at the .

Generic image for table
Table II.

Geometrical basis set study for the of DPA derivatives. All optimizations have been performed with the C-PCM(EtOH)-PBE0 approach. The TD-DFT calculations are performed at the . All values are in nm.

Generic image for table
Table III.

Comparison between theoretical and experimental UV/vis spectra of nitro-DPA derivatives. See the text for more details.

Generic image for table
Table IV.

Comparison between the experimental fade rating (taken in Ref. 40) and the theoretical hydrogen charge [, in ] and N–H streching frequency [, in ].

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/content/aip/journal/jcp/124/20/10.1063/1.2202735
2006-05-31
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2202735
10.1063/1.2202735
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