Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate

被引：11
|
作者：
Jacobi, Richard [1 ,2 ]
Joerg, Florian [2 ,3 ]
Steinhauser, Othmar [3 ]
Schroeder, Christian [3 ]
机构：
[1] Univ Vienna, Fac Chem, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria
[2] Univ Vienna, Vienna Doctoral Sch Chem DoSChem, Wahringer Str 42, A-1090 Vienna, Austria
[3] Univ Vienna, Fac Chem, Dept Computat Biol Chem, Wahringer Str 17, A-1090 Vienna, Austria
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 16期
基金：
奥地利科学基金会;
关键词：
DYNAMICS; SIMULATIONS;
D O I：
10.1039/d2cp00643j
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Proton transfer reactions can enhance conductivity in protic ionic liquids. However, several proton reactions are possible in a multicomponent system of charged and neutral species, resulting in a complex reaction network. Probabilities and equilibrium concentrations of the involved species are modeled by the combination of reducible Markov chains and quantum-mechanical calculations.
引用
收藏
页码：9277 / 9285
页数：9
相关论文
共 50 条
  • [1] A New Proton Conductive Liquid with No Ions: Pseudo-Protic Ionic Liquids
    Doi, Hiroyuki
    Song, Xuedan
    Minofar, Babak
    Kanzaki, Ryo
    Takamuku, Toshiyuki
    Umebayashi, Yasuhiro
    CHEMISTRY-A EUROPEAN JOURNAL, 2013, 19 (35) : 11522 - 11526
  • [2] Protic Ionic Liquid as Reagent, Catalyst, and Solvent: 1-Methylimidazolium Thiocyanate
    Andreev, Ivan A.
    Ratmanova, Nina K.
    Augustin, Andre U.
    Ivanova, Olga A.
    Levina, Irina I.
    Khrustalev, Victor N.
    Werz, Daniel B.
    Trushkov, Igor V.
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60 (14) : 7927 - 7934
  • [3] On the Rich Chemistry of Pseudo-Protic Ionic Liquid Electrolytes
    Wylie, Luke
    Keri, Monika
    Udvardy, Antal
    Holloczki, Oldamur
    Kirchner, Barbara
    CHEMSUSCHEM, 2023, 16 (20)
  • [4] pH variation in protic and pseudo-protic ionic liquid-water solutions
    Abe, Hiroshi
    Ohkubo, Taichi
    Miike, Taiki
    RESULTS IN CHEMISTRY, 2023, 6
  • [5] Prevailing mechanisms in pseudo-protic ionic liquid metal extractions
    Janssen, Camiel H. C.
    JOURNAL OF MOLECULAR LIQUIDS, 2020, 304
  • [6] Charge transport in protic ionic liquids: Effect of protonation state in 1-methylimidazolium - acetate/trifluoroacetate mixtures
    Sutter, Johannes
    Haese, Constantin
    Graf, Robert
    Hunger, Johannes
    JOURNAL OF MOLECULAR LIQUIDS, 2023, 390
  • [7] Possible Proton Conduction Mechanism in Pseudo-Protic Ionic Liquids: A Concept of Specific Proton Conduction
    Watanabe, Hikari
    Umecky, Tatsuya
    Arai, Nana
    Nazet, Andreas
    Takamuku, Toshiyuki
    Harris, Kenneth R.
    Kameda, Yasuo
    Buchner, Richard
    Umebayashi, Yasuhiro
    JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 123 (29): : 6244 - 6252
  • [8] Properties of pure 1-methylimidazolium acetate ionic liquid and its binary mixtures with alcohols
    Qian, Wu
    Xu, Yingjie
    Zhu, Hongye
    Yu, Chaohong
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2012, 49 : 87 - 94
  • [9] Physicochemical properties of aqueous solution of 1-methylimidazolium acetate ionic liquid at several temperatures
    Chen, Jiayi
    Chen, Lingxiao
    Lu, Yueqing
    Xu, Yingjie
    JOURNAL OF MOLECULAR LIQUIDS, 2014, 197 : 374 - 380
  • [10] The infrared spectrum of the protic ionic liquid 1-methylimidazolium nitrate: An ab initio molecular dynamics simulation study
    Sampaio, Abner M.
    Ribeiro, Mauro C.C.
    Journal of Molecular Liquids, 2024, 415
12345