2008年8月
Potential energy landscape of bis(fluorosulfonyl)amide
JOURNAL OF PHYSICAL CHEMISTRY B
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- 巻
- 112
- 号
- 31
- 開始ページ
- 9449
- 終了ページ
- 9455
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/jp803309c
- 出版者・発行元
- AMER CHEMICAL SOC
The conformational landscape of the bis(fluorosulfonyl)amide, [FSI](-), anion was analyzed using data obtained from Raman spectroscopy, molecular dynamics (MD), and ab initio studies. The plotting of three-dimensional potential energy surfaces and the corresponding MD simulation conformer-population histograms show the existence of two stable isomers, C-2 (trans) and C-1 (cis) conformers, and confirm the nature of the anion as a flexible molecule capable of interconversion between conformers in the liquid state. In ionic liquids, the two [FSI](-) conformers coexist in equilibrium, a result confirmed by the Raman data. The implications of the conformational behavior of the ion [FSI](-) are discussed in terms of the solvation properties of the corresponding ionic liquids.
- リンク情報
- ID情報
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- DOI : 10.1021/jp803309c
- ISSN : 1520-6106
- Web of Science ID : WOS:000258097700025