Solvation of the morpholinium cation in acetonitrile. Effect of an anion

Date
2016Author
Chaban, Vitaly V. [UNIFESP]
Andreeva, Nadezhda A.
Type
ArtigoISSN
1610-2940Is part of
Journal Of Molecular ModelingDOI
10.1007/s00894-015-2896-6Metadata
Show full item recordAbstract
Ionic liquids (ILs) constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ILs (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable electrolyte systems for electrochemistry. We investigate local structures of protic and apropic morpholinium cations in acetonitrile (ACN) using semi-empirical molecular dynamics (MD) simulations. An impact of an anion (acetate) on the cation solvation regularities is discussed. Unlike oxygen, nitrogen of the morpholine ring is a strong electrophilic binding center. This site is responsible for the interactions of the cation with the solvent and with the anion. In protic MBILs, the role of nitrogen is delegated to the proton, which is linked to nitrogen. The acetate anion weakens solvation of the cation due to occupation of space near nitrogen or proton. The analysis reveals a favorable solvation of MBILs in ACN, which is a prerequisite for a new high-performance electrolyte system. The reported structural data were validated through point-to-point comparison with the MP2 post-Hartree-Fock theory and density functional theory.
Citation
Journal Of Molecular Modeling. New york, v. 22, n. 1, p. 26, 2016.Keywords
ElectrolyteIonic Liquid
Molecular Dynamics
Morpholinium
Proton
StructureImidazolium Ionic Liquids
Molecular-Dynamics
Physicochemical Properties
Micellization Behavior
Competitive Solvation
Double-Layer
Electrolytes
Temperature
Water
Conductivity
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