Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation

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 m...

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Autores principales:	Huajie Yu, Pengliang Sui, Shujin Ge, Xiujie Chang, Qiuhong Li, Aixiang Li, Xia Sun
Formato:	article
Lenguaje:	EN
Publicado:	Wiley-VCH 2021
Materias:	ionic self‐assembly pH quantum chemistry calculation redox species stimuli‐responsive Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/5eab6db68d934da685dd1ae049de048f
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spelling	oai:doaj.org-article:5eab6db68d934da685dd1ae049de048f2021-11-10T13:30:46ZConstruction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation2688-401110.1002/nano.202000222https://doaj.org/article/5eab6db68d934da685dd1ae049de048f2021-11-01T00:00:00Zhttps://doi.org/10.1002/nano.202000222https://doaj.org/toc/2688-4011Abstract 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‐emitting diode (OLED).Huajie YuPengliang SuiShujin GeXiujie ChangQiuhong LiAixiang LiXia SunWiley-VCHarticleionic self‐assemblypHquantum chemistry calculationredox speciesstimuli‐responsiveMaterials of engineering and construction. Mechanics of materialsTA401-492ENNano Select, Vol 2, Iss 11, Pp 2176-2184 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	ionic self‐assembly pH quantum chemistry calculation redox species stimuli‐responsive Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	ionic self‐assembly pH quantum chemistry calculation redox species stimuli‐responsive Materials of engineering and construction. Mechanics of materials TA401-492 Huajie Yu Pengliang Sui Shujin Ge Xiujie Chang Qiuhong Li Aixiang Li Xia Sun Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
description	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‐emitting diode (OLED).
format	article
author	Huajie Yu Pengliang Sui Shujin Ge Xiujie Chang Qiuhong Li Aixiang Li Xia Sun
author_facet	Huajie Yu Pengliang Sui Shujin Ge Xiujie Chang Qiuhong Li Aixiang Li Xia Sun
author_sort	Huajie Yu
title	Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
title_short	Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
title_full	Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
title_fullStr	Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
title_full_unstemmed	Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
title_sort	construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation
publisher	Wiley-VCH
publishDate	2021
url	https://doaj.org/article/5eab6db68d934da685dd1ae049de048f
work_keys_str_mv	AT huajieyu constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT pengliangsui constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT shujinge constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT xiujiechang constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT qiuhongli constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT aixiangli constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation AT xiasun constructionandmodulationofdualresponsivefluorescentaggregatescombinedwithmoleculardynamicssimulation
_version_	1718439990889807872

Construction and modulation of dual responsive fluorescent aggregates combined with molecular dynamics simulation

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