Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 先进材料理论与模拟团队

	Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids
	Du, Likai 1,2,3; Geng, Cuihuan 2; Zhang, Dongju 2; Lan, Zhenggang 1; Liu, Chengbu 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2016-07-14
卷号	120 期号:27 页码:6721-6729
英文摘要	A fundamental understanding of the structural heterogeneity and optical properties of ionic liquids is crucial for their potential applications in catalysis, optical measurement, and solar cells. Herein, a synergistic approach combining molecular dynamics simulations, excited-state calculations, and statistical analysis was used to explore the explicit correlation between the structural and optical properties of one imidazolium amino acid based ionic liquid, 1-butyl-3-methylimidazolium glycine. The estimated absorption spectrum successfully rationalizes the unusual and non-negligible absorption band beyond 300 nm for the neat imidazolium-based ionic liquid. The absorption behavior of imidazolium-based ionic liquids is shown to be sensitive to the details of their locally heterogeneous environments. We quantitatively highlight the imidazolium moiety and its various molecular aggregations, rather than the monomeric imidazolium moiety, that are responsible for the absorption characteristics. These results would improve our understanding of the preliminary interplay between structural heterogeneity and optical properties for neat imidazolium-based ionic liquids.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	SENSITIZED SOLAR-CELLS ; ELECTRONIC-ABSORPTION-SPECTRA ; DENSITY-FUNCTIONAL THEORY ; PHYSICOCHEMICAL PROPERTIES ; FLUORESCENCE BEHAVIOR ; MOLECULAR SIMULATION ; EXCITED-STATES ; SOLVENT-FREE ; FORCE-FIELD ; AMINO-ACIDS
收录类别	SCI
语种	英语
WOS记录号	WOS:000379991000026
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/8391]
专题	青岛生物能源与过程研究所_先进材料理论与模拟团队
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 3.Huazhong Agr Univ, Coll Informat, Hubei Key Lab Agr Bioinformat, Wuhan 430070, Peoples R China
推荐引用方式 GB/T 7714	Du, Likai,Geng, Cuihuan,Zhang, Dongju,et al. Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2016,120(27):6721-6729.
APA	Du, Likai,Geng, Cuihuan,Zhang, Dongju,Lan, Zhenggang,&Liu, Chengbu.(2016).Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids.JOURNAL OF PHYSICAL CHEMISTRY B,120(27),6721-6729.
MLA	Du, Likai,et al."Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids".JOURNAL OF PHYSICAL CHEMISTRY B 120.27(2016):6721-6729.