Sketch of diphenylamine with the numbering of substitution positions.
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.
Frontier orbitals of DPA computed at the C-PCM(EtOH)-PBE0/ level. From top to bottom: , LUMO, HOMO, and .
The HOMO (bottom) and LUMO (top) of 2-NDPA. See Fig. 3 for more details.
The HOMO (bottom) and LUMO (top) of 4-NDPA. See Fig. 3 for more details.
Sketch of the HOMO (bottom), LUMO (center), and (top) for 2,4-NDPA. See Fig. 3 for more details.
Relationship between and (see Table IV).
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 .
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.
Comparison between theoretical and experimental UV/vis spectra of nitro-DPA derivatives. See the text for more details.
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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