ArticleChemistry, an Asian journal2025
Investigation of Aggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene Derivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT).
Article in Chemistry, an Asian journal, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Investigation of Aggregation-Induced Emission Mechanism of a Styrene Derivative: A Theoretical Unraveling of SACS omega · 2025Article
- Investigation of Aggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene Derivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT).Chemistry, an Asian journal · 2025Article
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Abstract
This study explores the mechanism of aggregation-induced emission (AIE) in the tetrabenzoheptafulvalene derivative, 10,10',11,11'-tetrahydro-5,5'-bidibenzo[a,d][7]annulenylidene (abbreviated as THBDBA) in tetrahydrofuran (THF) solution. THBDBA is AIE-active because in THF solution, it emits significantly less emission (or almost non-emissive) and the fluorescence quantum yield increases by 230 times in aggregate state. We adopted spin-flip time-dependent density functional theory (SF-TDDFT), widely acknowledged for its ability to locate the conical intersection (CI) in medium to large-sized molecules (due to its balanced and reliable description of both ground and excited states and ability to capture double excitation and multireference characters at low computational cost). The functional used is long-range corrected ωPBEh (i. e., LRC-ωPBEh). The strategies used are the excited state deactivation processes by taking into account the S
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