Six different barbituric acid derivatives using ethyl, propyl, butyl, pentyl, hexyl and heptyl groups as hydrophobic substituents were prepared. Molecular dynamics simulation was carried out to study the effect of different carbon chain lengths on the aggregation-induced emission process. Among the compounds, the CB-5 containing a hexyl substituent exhibited the strongest Aggregation induced emission (AIE) effect, not the CB-6 with longest carbon chain. The aggregates of CB-5 was used to detect the 2, 4, 6-trinitrotoluene (TNT) in aqueous media, exhibiting a maximum quenching constant of 3.1 × 10⁵ M⁻¹. The paper sensor based on CB-5 showed a superior sensitivity toward TNT both in vapor and solution. This provided a clear strategy for designing compounds that utilize the hydrophobic interaction of long-chain alkyl chains to enhance the AIE effect.

使用乙基，丙基，丁基，戊基，己基和庚基作为疏水取代基制备了六种不同的巴比妥酸衍生物。进行了分子动力学模拟，以研究不同碳链长度对聚集诱导的排放过程的影响。在这些化合物中，含有己基取代基的CB-5表现出最强的聚集诱导发射（AIE）效应，而不是具有最长碳链的CB-6。CB-5的聚集体用于检测水性介质中的2,4,6-三硝基甲苯（TNT），其最大猝灭常数为3.1×10 ⁵  M ^-1。基于CB-5的纸张传感器在蒸汽和溶液中均表现出对TNT的出色灵敏度。这为设计利用长链烷基链的疏水相互作用增强AIE效果的化合物提供了明确的策略。