Investigation of Aggregation-Induced Emission Mechanism of a Styrene Derivative: A Theoretical Unraveling of S 1 /S 0 -Conical Intersection

W4415482845 · 수집 2026-10-04 18:16:49

T10611 Organic Light-Emitting Diodes Research

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The mechanisms behind the fluorescence quenching of the styrene derivative, 4-dimethylamino-2-benzylidene malonic acid dimethyl ester (BIM) in solution are investigated computationally in the present study. Utilizing a penalty-constrained search algorithm of geometry optimization along with spin-flip long-range corrected time-dependent density functional theory (SF-LC-TDDFT), we examined the energetic and structural changes of the BIM molecule at the minimum energy conical intersection (MECI) between S1 and S0 states. Our results reveal that the S1 excited state approaches the MECI through simultaneous rotation of the α-bond and the pyramidalization of the ethylenic CC bond. Notably, the S1-S0 energy gap at MECIs are 1.83 and 9.26 kJ/mol (nearly degenerate), and the oscillator strength (f) values are 0.000008 au, and 0.00003 au, indicating a nonradiative decay in solution state. Quantitatively, the radiative decay rate (k r ) is found to be 2.44 × 106 s-1, whereas the nonradiative rates via MECIs reach 1011-1012 s-1, underscoring the efficiency of internal conversion. The geometry observed at the MECI, which corresponds to a charge-transfer state, strongly indicates that the BIM molecule operates as a twisted intramolecular charge transfer (TICT) system (as evidenced from the response coefficients of the corresponding frontier orbitals), with quenching facilitated by α-torsional rotation. Our findings delineate a powerful approach to molecular design that effectively manipulates the aggregation effects for enhanced optical emission.

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Investigation of Aggregation-Induced Emission Mechanism of a Styrene Derivative: A Theoretical Unraveling of S <sub>1</sub> /S <sub>0</sub> -Conical Intersection

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