Solvation of Co2+ ion in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid: A molecular dynamics and X-ray absorption study

Coordination of the Co2+ and Ni2+ Ions in Tf2N– Based Ionic Liquids: A Combined X-ray Absorption and Molecular Dynamics Study

“…Inelastic losses of the photoelectron in the final state have been taken into account by the complex potential. Details about the EXAFS analysis of the Co(Tf 2 N) 2 salt can be found in ref ( 48 ), while the octahedral [Co(Tf 2 N) 4 ] 2– unit present in the crystallographic structure is shown in Figure 2 A. 72 The EXAFS analysis of the crystalline Ni(Tf 2 N) 2 spectrum has been carried out using the same structure as the starting model.…”

“… [Co(Tf 2 N) 4 ] 2– unit in the crystallographic structure 72 of [C 1 C 4 Pyr] 2 [Co(Tf 2 N) 4 ] (C 1 C 4 Pyr = 1-butyl-1-methylpyrrolidinium) (panel A) and a representative snapshot of the [Co(Tf 2 N) 6 ] 4– unit obtained from the MD simulation of Co(Tf 2 N) 2 in [C 4 mim][Tf 2 N] (panel B; opaque, Co 2+ and [Tf 2 N] − , transparent, second shell [C 4 mim] + ). 48 …”

“… 44 , 45 In particular, the combination between XAS and molecular dynamics (MD) simulations provides an invaluable tool for the structural characterization of metal ion solutions in ILs. 36 , 46 − 48 Through the synergic use of the XAS and MD techniques, one can also check the validity of the level of theory employed in the simulations directly on the experimental evidence, while having at the same time a reliable structural model to be used in the analysis of the experimental data.…”

Synthesis, pretreatment, and recovery of [TEA][HSO4] ionic liquid for OPEFB lignocellulosic transformation

“…Many studies have successfully synthesized and applied ILs in lignocellulosic biomass pretreatment such as using 1-ethyl-3-methylimidazolium-diethyl phosphate (Zaitsau & Verevkin, 2020), 1-Butyl-3 methylimidazolium chloride (Xie et al, 2020), 1-Ethyl-3-methylimidazolium acetate (Liang & Liu, 2020), 1allyl-3-methylimidazolium chloride (Hmad & Gargouri, 2020;Ikeguchi et al, 2020), and 1-Butyl-3methylimidazolium bis (tri uoromethyl sulfonyl) (Busato et al, 2020). Although it also shows the higheffectiveness under the pretreatment process, the use of ILs continues to be developed and modi ed in order to reduce production costs and also to improve the stability of ILs (Zhang et al, 2017;Hallett et al, 2019 through a one-pot method with a combination of triethylamine and sulfuric acid which applied for OPEFB lignocellulosic pretreatment and studied the reuse of [TEA][HSO 4 ] ionic liquid.…”

Controlling surface chemistry and mechanical properties of metal ionogels through Lewis acidity and basicity

“…Highly cross-linked PEGDA was selected as the polymer phase, and [omim]Cl or [omim][NTf 2 ] were chosen as the liquid phases as they contained strongly coordinating and weakly coordinating anions that gave Lewis basic and Lewis acidic metal complexes, respectively. 22,23 Surface compositions of ionogels were investigated with a variety of surface analysis techniques and bulk structure was investigated with mechanical testing. A molecular level understanding of the complex interactions between the ionic liquid, polymer, and zinc was provided by molecular dynamics (MD).…”