Aggregation-enhanced emission in tetraphenylpyrazine-based luminogens: theoretical modulation and experimental validation

Abstract

The AEE properties of TPP-based luminogens can be modulated via the following guideline: the phenyl attachment reduces the n → π* transition component and evokes RIM, while the substituent decoration imparts altered electronic conjugation and promotes RIM.

Theoretical insights into the central “acceptor” bridge function on the whole visible light and near-infrared emission in tetraphenylpyrazine-based luminogens

“…The prior analysis on the total λ e suggests that k nr of the TPP derivatives would be much slower than that for the single TPP (2.9 × 10 11 ) reported in our previous work. 7 The energy gap law tells us that a small Δ E ad favors a fast k nr . This is because log ( k nr ) decreases almost linearly with Δ E when Δ E is large enough.…”

“…4–6 Recently, we investigated the AEE mechanism of TPP-based luminogens in theory. 7 It was found that the restricted rotations of the four peripheral phenyls attached to the pyrazine core are responsible for the AEE characteristics. In experiments, enthusiastic efforts have been devoted to develop TPP derivatives with desired luminescent properties.…”

“…The computational level has been benchmarked to be reliable in dealing with D–A type fluorophores, and was successfully applied to TPP-based luminogens in our previous work. 7 Symmetry constraints were not imposed in the geometry optimizations, and vibrational frequencies were carefully checked to exclude imaginary ones. All of the above calculations were performed in the Gaussian 16 package.…”

Multiscale QM/MM modelling of catalytic systems with ChemShell

“…Liu et al used QM/MM methods to investigate the structure and stability of vanadium-doped active sites in Al-MCM-41, and their potential use as heterogeneous catalysts for the oxidation of furans. 210 Besides catalysis applications, covalent QM/MM embedding methods in ChemShell have also been recently applied to the excited state properties of organic materials [211][212][213][214][215][216] and the adsorption of hydrogen onto amorphous solid water. 217 The ionic QM/MM embedded cluster approach can be used to model both bulk defects and surface reactivity.…”

FRET Based Biosensor: Principle Applications Recent Advances and Challenges

“…Their unique optical properties make them promising candidates for these applications. Overall, AIEgens are a promising alternative to traditional fluorophores, and their unique properties make them useful for a variety of applications in biotechnology, materials science, and optoelectronics [ 64 , 65 , 66 , 67 ].…”