Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids
文献类型：期刊论文
| 作者 | Du, Likai1,2,3 ; Geng, Cuihuan2; Zhang, Dongju2; Lan, Zhenggang1; Liu, Chengbu2
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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