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Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids
Du, Likai1,2,3; Geng, Cuihuan2; Zhang, Dongju2; Lan, Zhenggang1; Liu, Chengbu2
2016-07-14
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号120期号:27页码:6721-6729
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.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/acs.jpcb.6b04218
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研究方向Chemistry
项目资助者National Natural Science Foundation of China(21503249 ; CAS 100 Talent Project ; Natural Science Foundation of Shandong Province(JQ201504 ; Huazhong Agricultural University Scientific & Technological Self-innovation Foundation ; Fundamental Funds for the Central Universities(2662016QD011) ; 21433006 ; ZR2015BQ010) ; 21273131 ; 21543008)
WOS类目Chemistry, Physical
WOS记录号WOS:000379991000026
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/8391
专题先进材料理论与模拟团队(过去)
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
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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.
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