1-甲基-1-戊基吡咯烷鎓双(三氟甲磺酰基)亚胺 | 380497-17-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: 1-甲基-1-戊基吡咯烷鎓双(三氟甲磺酰基)亚胺
• 英文名称: 1-pentyl-1-methylpyrrolidinium bistrifluoromethanesulfonimide
• 英文别名: 1-pentyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide；1-propyl-1-methylpyrrolidinium bis((trifluoromethyl)sulfonyl)imide；1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide；N-methyl-N-pentylpyrrolidinium bis(trifluoromethanesulfonyl)imide；1-Methyl-1-pentylpyrrolidinium Bis(trifluoromethanesulfonyl)imide；bis(trifluoromethylsulfonyl)azanide;1-methyl-1-pentylpyrrolidin-1-ium
• CAS: 380497-17-6
• 化学式: C₂F₆NO₄S₂*C₁₀H₂₂N
• 分子量: 436.44
• InChiKey: UODQEMVTULZGKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.48
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  86
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  1-甲基-1-戊基吡咯烷鎓双(三氟甲磺酰基)亚胺 、 bis(trifluoromethane)sulfonimide lithium 生成
  参考文献：
  名称：

  Phase Behavior of Ionic Liquid–LiX Mixtures: Pyrrolidinium Cations and TFSI^– Anions – Linking Structure to Transport Properties

  摘要：

  The thermal phase behavior and ionic conductivity of mixtures of N-alkyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquids (PY1RTFSI where R = 4 or 5 for butyl or pentyl) with LiTFSI have been examined as model systems for ionic liquid-based lithium battery electrolytes. Several mixed salt crystalline phases form. The ionic conductivity variability of the mixtures correlates well with the reported phase behavior. The crystal structures for the (1-x) PY1RTFSI-(x) LiTFSI (x = 0.67) (or 1/2 PY1RTFSI/LiTFSI with R = 4 or 5) phases have been determined. These phases are isostructural, consisting of ionic planar layers formed by Li+center dot center dot center dot TFSI- linkages in which the uncoordinated PY1R+ cations reside in cavities within the layers. These structures have been used to aid in correlating Raman data with cation anion coordination in the IL-LiTFSI binary salt mixtures.

  DOI：

  10.1021/cm201427k
• 作为产物：
  描述：

  1-methyl-1-pentyl pyrrolidinium iodide 、 bis(trifluoromethane)sulfonimide lithium 以 水 为溶剂， 生成 1-甲基-1-戊基吡咯烷鎓双(三氟甲磺酰基)亚胺
  参考文献：
  名称：

  Phase Behavior of Ionic Liquid–LiX Mixtures: Pyrrolidinium Cations and TFSI^– Anions – Linking Structure to Transport Properties

  摘要：

  The thermal phase behavior and ionic conductivity of mixtures of N-alkyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquids (PY1RTFSI where R = 4 or 5 for butyl or pentyl) with LiTFSI have been examined as model systems for ionic liquid-based lithium battery electrolytes. Several mixed salt crystalline phases form. The ionic conductivity variability of the mixtures correlates well with the reported phase behavior. The crystal structures for the (1-x) PY1RTFSI-(x) LiTFSI (x = 0.67) (or 1/2 PY1RTFSI/LiTFSI with R = 4 or 5) phases have been determined. These phases are isostructural, consisting of ionic planar layers formed by Li+center dot center dot center dot TFSI- linkages in which the uncoordinated PY1R+ cations reside in cavities within the layers. These structures have been used to aid in correlating Raman data with cation anion coordination in the IL-LiTFSI binary salt mixtures.

  DOI：

  10.1021/cm201427k

文献信息

• Comprehensive Insights into the Thermal Stability, Biodegradability, and Combustion Chemistry of Pyrrolidinium-Based Ionic Liquids
  作者：Gebrekidan Gebresilassie Eshetu、Sangsik Jeong、Pascal Pandard、Amandine Lecocq、Guy Marlair、Stefano Passerini

  DOI：10.1002/cssc.201701006

  日期：2017.8.10

  electrochemical energy‐storage devices is one of the most appealing and emerging options. However, although ILs are hailed as safer and eco‐friendly electrolytes, to overcome the limitations imposed by the highly volatile/combustible carbonate‐based electrolytes, full‐scale and precise appraisal of their overall safety levels under abuse conditions still needs to be fully addressed. With the aim of providing

  在电化学储能设备中，将离子液体（IL）用作高级电解质组分是最有吸引力和新兴的选择之一。但是，尽管IL被誉为更安全和环保的电解质，但要克服高挥发性/可燃碳酸盐基电解质带来的局限性，仍需要充分解决在滥用条件下对其整体安全水平进行全面和准确评估的问题。 。为了在此提供有关热稳定性，化学稳定性以及实际火灾隐患的信息，本文详细研究了各种基于吡咯烷鎓类离子液体的短期和长期热稳定性，生物降解性和燃烧行为。具有不同的烷基链长度，抗衡阴离子和阳离子，以及掺杂锂盐的效果，
• Electrochemical Capture and Release of Carbon Dioxide Using a Disulfide–Thiocarbonate Redox Cycle
  作者：Poonam Singh、Joseph H. Rheinhardt、Jarred Z. Olson、Pilarisetty Tarakeshwar、Vladimiro Mujica、Daniel A. Buttry

  DOI：10.1021/jacs.6b10806

  日期：2017.1.25

  electrochemical cycle that enables capture and release of carbon dioxide. The capture agent is benzylthiolate (RS-), generated electrochemically by reduction of benzyldisulfide (RSSR). Reaction of RS- with CO2 produces a terminal, sulfur-bound monothiocarbonate, RSCO2-, which acts as the CO2 carrier species, much the same as a carbamate serves as the CO2 carrier for amine-based capture strategies. Oxidation

  我们描述了一种新的电化学循环，可以捕获和释放二氧化碳。捕获剂是硫代苄酯 (RS-)，通过还原苄基二硫化物 (RSSR) 以电化学方式生成。RS- 与 CO2 的反应产生末端硫键合一硫代碳酸酯 RS -，它作为 载体种类，与氨基甲酸酯作为基于胺的捕获策略的 载体非常相似。硫代碳酸盐的氧化会释放 并再生 RSSR。新报告的 S-苄基硫代碳酸酯（IUPAC 名称 benzylsulfanylformate）通过 1H 和 13C NMR、FTIR 和电化学分析进行表征。在离子液体 1-丁基-1-甲基吡咯烷鎓双（三氟甲基磺酰基）亚胺 (BMP TFSI) 和二甲基甲酰胺中研究了捕获-释放循环。量子化学计算得出 与硫醇苄酯的结合能为 -66.3 kJ mol-1，与形成稳定 加合物的实验观察结果一致。这里描述的数据代表了硫结合的末端硫代碳酸盐的电化学行为的第一份报告。
• Recombination of Lophyl Radicals in Pyrrolidinium-Based Ionic Liquids
  作者：Stefan Berdzinski、Joachim Horst、Petra Straßburg、Veronika Strehmel

  DOI：10.1002/cphc.201300098

  日期：2013.6.24

  UV/Vis spectroscopy in 1‐alkyl‐1‐methylpyrrolidinium bis(trifluoromethylsulfonyl)imides (NTf2) in comparison with 1‐butyl‐3‐methylimidazolium NTf2, dimethyl sulfoxide, and triacetin. The 1‐alkyl‐1‐methylpyrrolidinium‐based ionic liquids contain an alkyl substituent varying between butyl and decyl groups. Optically pure ionic liquids are used in these studies. Temperature‐dependent investigation of lophyl

  通过紫外/可见光谱研究了1-烷基-1-甲基吡咯烷鎓双（三氟甲基磺酰基）酰亚胺（NTf 2）与1-丁基-3-甲基咪唑鎓NTf 2，二甲基亚砜和三醋精的光解生成的自由基的重组。基于1烷基1甲基吡咯烷鎓的离子液体包含一个在丁基和癸基之间变化的烷基取代基。在这些研究中使用了光学纯的离子液体。温度依赖性的叶酸酯自由基重组研究表明，随着溶剂温度的升高，自由基重组速率随温度的升高而增加，这是由于粘度随温度升高而降低所致。此外，1-烷基-1-甲基吡咯烷鎓NTf 2的粘度在这些离子液体的行内几乎线性增加。相反，在离子液体中，光解产生的叶自由基的重组比在研究中的传统有机溶剂中的重组明显更快。而且，在给定温度下，复合速率随结合在离子液体阳离子上的烷基链的长度而增加。这可能是由于溶剂笼内叶自由基的重组程度增加所致。在具有长烷基链的离子液体中，在叶型自由基重组的情况下，或者如果温度接近离子液体的熔化温度，则溶剂笼效应起主导作用。激活熵的正值支持该假设。