Open AccessConstruction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
Author(s) -
Yu Huajie,
Sui Pengliang,
Ge Shujin,
Chang Xiujie,
Li Qiuhong,
Li Aixiang,
Sun Xia
Publication year - 2021
Publication title -
nano select
Language(s) - English
Resource type - Journals
ISSN - 2688-4011
DOI - 10.1002/nano.202000222
Subject(s) - stacking , amphiphile , fluorescence , non covalent interactions , monomer , ionic bonding , molecule , chemistry , electron transfer , supramolecular chemistry , hydrophobic effect , chemical physics , photochemistry , combinatorial chemistry , materials science , copolymer , polymer , ion , organic chemistry , hydrogen bond , physics , quantum mechanics
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‐emitt i ng diode (OLED).