Abstract:Aiming to serve as guide to understand the relaxation mechanisms of more complex aza-aromatic compounds, such as purine bases, we have studied the non-radiative channels of a set of azaindole...
“…Therefore, we can conclude from the steady-state data that the np* surface, which is mainly affected by the solvent polarity, plays an important role in controlling the fluorescence of the isomers, in correlation with the relaxation mechanism found in the gas phase. 5 The FuC measurements (Fig. 2 and 3) confirm and provide further details on the effect of the solvent on the operative mechanism.…”
Section: Discussionsupporting
confidence: 58%
“…It is important to remark that due to solubility/aggregation issues it was not possible to obtain time-resolved data of the AIs monomers in non-polar medium. Then, the picture obtained for the isolated molecules 5 is the starting point to interpret the relaxation dynamics observed in the different solvents. As it was sketched in the introduction, the three excited states whose vertical VEEs are summarized in Table 1, are involved in the photodynamics of the AI isomers.…”
We have studied the relaxation dynamics of a family of azaindole (AI) structural isomers, 4-, 5-, 6- and 7-AI, by steady-state and time-resolved methods (fs-transient absorption and fluorescence up-conversion), in...
“…Therefore, we can conclude from the steady-state data that the np* surface, which is mainly affected by the solvent polarity, plays an important role in controlling the fluorescence of the isomers, in correlation with the relaxation mechanism found in the gas phase. 5 The FuC measurements (Fig. 2 and 3) confirm and provide further details on the effect of the solvent on the operative mechanism.…”
Section: Discussionsupporting
confidence: 58%
“…It is important to remark that due to solubility/aggregation issues it was not possible to obtain time-resolved data of the AIs monomers in non-polar medium. Then, the picture obtained for the isolated molecules 5 is the starting point to interpret the relaxation dynamics observed in the different solvents. As it was sketched in the introduction, the three excited states whose vertical VEEs are summarized in Table 1, are involved in the photodynamics of the AI isomers.…”
We have studied the relaxation dynamics of a family of azaindole (AI) structural isomers, 4-, 5-, 6- and 7-AI, by steady-state and time-resolved methods (fs-transient absorption and fluorescence up-conversion), in...
“…1 for the atom numbering) are excellent blue emitters for organic lightemitting diodes (OLEDs). 4 Although one can find a handful of articles on 7-azaindole as an isolated monomer, [5][6][7][8] in dimeric forms 5,[9][10][11][12][13] and in water and alcohol clusters, 11,[14][15][16][17][18][19][20] only one recent article 21 to date shed light upon the photophysical relaxation mechanism of nazaindole molecules by studying gas-phase excited-state dynamics. Experiments and theoretical calculations have also been devoted 16,18,[22][23][24] to understanding the excited-state proton transfer and tautomerization mechanism of 7-azaindole with solvent molecules.…”
Recent experimental work revealed that the lifetime of the S3 state of protonated 7-azaindole is about ten times slower than that of protonated 6-azaindole. We simulated the nonradiative decay pathways...
“…Experimental spectral width and derived lifetimes of n-AIH + isomers from Ref. 25 Although one can find a handful of articles on 7-azaindole in isolated monomer, [5][6][7][8] in dimeric forms 5,[9][10][11][12][13] and water and alcohol clusters, 11,[14][15][16][17][18][19][20] only one recent article 21 to date shed light upon the photophysical relaxation mechanism of n-azaindole molecules by studying gasphase excited-state dynamics. Experiments and theoretical calculations have also been devoted 16,18,[22][23][24] to understanding the excited-state proton transfer and tautomerization mechanism of 7-azaindole with solvent molecules.…”
Recent experimental work revealed that the lifetime of the S3 state of protonated 7-azaindole is about ten times slower than that of protonated 6-azaindole. We simulated the nonradiative decay pathways of these molecules using trajectory surface hopping dynamics after photoexcitation into S3 to elucidate the reason for this difference. Both isomers mainly follow a common pp* relaxation pathway involving multiple state crossings while coming down from S3 to S1 in the subpicosecond time scale. However, the simulations reveal that the excited-state topographies are such that while the 6-isomer can easily access the region of nonadiabatic transitions, the internal conversion of the 7-isomer is delayed by a pre-Dewar bond formation with a boat conformation.
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