Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation. Issue 11 (7th May 2021) - Yu, Huajie
Abstract: The fluorescent functional material prepared by combining 16‐alkyl (ferrocenyl‐methyl) ammonium bromide (Fc16AB) and dye molecule Congo red (CR) via ionic self‐assembly strategy exhibits double stimuli‐responsive behavior triggered by redox and pH value. Both the fabrication and switching mechanism of aggregates are proposed according to the cooperative binding of noncovalent interactions, including π‐π stacking, electrostatic interactions, charge transfer interaction, and amphiphilic hydrophobic association. The optimal geometry and energy transfer between monomers and aggregate are studied by means of quantum chemistry calculation and wavefunction analysis, which provides a deep and theoretical understanding for formation mechanism of ionic self‐assemblies. Moreover, the fluorescent switching behavior of assemblies upon pH was studied in detail, which opens the new way for the construction of organic light‐emitti ng diode (OLED). Abstract : In our work, the complex was constructed by combining 16‐alkyl (ferrocenyl‐methyl) ammonium bromide (Fc16AB) and dye molecule Congo red (CR) via ionic self‐assembly strategy, which exhibited double stimuli‐responsive behaviors upon redox species and pH value. The assembly process was confirmed by quantum chemistry calculation. In addition, the CR‐Fc16AB aggregate exhibited different fluorescence intensity by adjusting pH value, which provided a novel method for the construction of organic light‐emitting diode (OLED).