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APCI-orbitrap mass spectrometry investigation on stepwise fragmentation behavior of boron-nitrogen (BN) skeleton-based multi-resonance thermally activated delayed fluorescence (MR-TADF) molecules
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DOI：10.1016/j.dyepig.2026.113735.png)
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Abstract
En 中文
1,4-Azaborine-derived aromatics are archetypal multi-resonance (MR)-type thermally activated delayed fluorescence (TADF) electroluminescent emitters. Endowed with the MR effect, they exhibit narrowband emission and high photoluminescence quantum yields (PLQYs), but their practical implementation is severely hampered by their poor stability. This study employed APCI-Orbitrap MS (HCD mode) to investigate the correlations between the structure, collision energy, and fragmentation behavior of MR-TADF molecules from a mass spectrometric perspective. Interestingly, molecular oxygen (O2)-induced artifacts were detected by tandem mass spectrometry: certain specific fragment ions (e.g., [BCz-BN + H-CH4+O2]+center dot) undergo addition reactions with O2 in the collision cell to form peroxyl radical ions. Results show that the fragmentation of MR-TADF molecules is energy-dependent: under the condition of low collision energy (20-60 eV), tert-butyl (tBu) elimination dominates with concurrent loss of isobutylene/methane; at high energies (>= 80 eV), fragmentation pathways diversify, with some compounds exhibiting substituent-specific fragmentation. The BCz-BN core exhibits exceptional fragmentation resistance (no backbone cleavage even at 120 eV), attributed to the synergistic effect of Cz conjugation and BN moieties, verifying the conjugation + rigidity structural stabilization strategy. Collectively, this study provides technical support for MR-TADF structural confirmation, degradation pathway elucidation, impurity identification, and rational design of emitters with superior degradation resistance.
Keywords:
BCz-BN
MR-TADF
Orbitrap MS
MS fragmentation rules
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