Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations.

ABSTRACT: Aggregation-induced emission (AIE) spectra accompanied by excited state intramolecular proton transfer (ESIPT) for two triphenylamine salicylaldehyde derivatives (namely, TS and TS-OMe) are investigated by performing molecular spectral and dynamics simulations associated with the hybrid quantum mechanics/molecular mechanics (QM/MM) at the quantum level of the time-dependent density functional theory. The simulated emission spectral peaks and Stokes' shifts are in good agreement with the experimental results for both TS and TS-OMe. Furthermore, the AIE spectral mechanisms are well explained to be associated with the ESIPT processes for both TS and TS-OMe monomers in the aggregated crystal state, while the AIE spectra mechanism for the TS-OMe (TS) dimer is accompanied by intermolecular charg

SUBMITTER: Zhang Q 

PROVIDER: S-EPMC9043594 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature