Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study

	Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study
	Zheng, Xiaoyan 1; Peng, Qian 2; Zhu, Lizhe 1; Xie, Yujun 3; Huang, Xuhui 1,5; Shuai, Zhigang 4
刊名	NANOSCALE
	2016
卷号	8 期号:33 页码:15173-15180
英文摘要	To achieve the efficient and precise regulation of aggregation-induced emission (AIE), unraveling the aggregation effects on amorphous AIE luminogens is of vital importance. Using a theoretical protocol combining molecular dynamics simulations and quantum mechanics/molecular mechanics calculations, we explored the relationship between molecular packing, optical spectra and fluorescence quantum efficiency of amorphous AIE luminogens hexaphenylsilole (HPS). We confirmed that the redshifted emission of amorphous aggregates as compared to crystalline HPS is caused by the lower packing density of amorphous HPS aggregates and the reduced restrictions on their intramolecular low-frequency vibrational motions. Strikingly, our calculations revealed the size independent fluorescence quantum efficiency of nanosized HPS aggregates and predicted the linear relationship between the fluorescence intensity and aggregate size. This is because the nanosized aggregates are dominated by embedded HPS molecules which exhibit similar fluorescence quantum efficiency at different aggregate sizes. In addition, our results provided a direct explanation for the crystallization-enhanced emission phenomenon of propeller-shaped AIE luminogens in experiments. Our theoretical protocol is general and applicable to other AIE luminogens, thus laying solid foundation for the rational design of advanced AIE materials.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35239]
专题	化学研究所_有机固体实验室
作者单位	1.Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China 3.Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China 4.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 5.Hong Kong Univ Sci & Technol, Hong Kong Branch Chinese Natl Engn Res Ctr Tissue, Kowloon, Hong Kong, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Xiaoyan,Peng, Qian,Zhu, Lizhe,et al. Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study[J]. NANOSCALE,2016,8(33):15173-15180.
APA	Zheng, Xiaoyan,Peng, Qian,Zhu, Lizhe,Xie, Yujun,Huang, Xuhui,&Shuai, Zhigang.(2016).Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study.NANOSCALE,8(33),15173-15180.
MLA	Zheng, Xiaoyan,et al."Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study".NANOSCALE 8.33(2016):15173-15180.