Lewis Acidity and Basicity of Mixed Chlorometallate Ionic Liquids: Investigations from Surface Analysis and Fukui Function
نویسندگان
چکیده
منابع مشابه
The acidity/basicity of metal-containing ionic liquids: insights from surface analysis and the Fukui function.
Metal-containing ionic liquids (ILs) have been recognized as potential solvents, catalysts, catalyst precursors and reagents for many organic processes. In this work, several quantum-chemical parameters, including the surface electrostatic potential (Vs,max and Vs,min), the lowest surface average local ionization energy (I̅s,min), and the electrostatic potential at the position of an atom (EPnuc...
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We herein report on the effect that water molecules, present as impurities, in the vicinity of an ionic liquid model structure, may induce on the Lewis acidity/basicity patterns normally observed in these materials. Depending on the position and orientation of water, the Lewis acidity/basicity pattern changes from "normal distribution" (i.e., the basicity located at the anion moiety and the aci...
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The concept of optical basicities initially developed by Duffy for solid oxides was successfully transferred to low melting salts such as ionic liquids (ILs). Several ionic liquids (ILs) were doped with Mn(NTf(2))(2) (NTf(2) = bis(trifluoromethanesulfonyl)imide) as a probe to investigate the IL anion basicity by means of UV-Vis spectroscopy. The (6)A(1)-->(4)A, (4)E(G) transition band of Mn(2+)...
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The origin of catalysis and selectivity induced by room temperature ionic liquids in several organic reactions has putatively been associated with the concept of cation effect (hydrogen bond donor ability of the ionic liquids) or anion effect (hydrogen bond accepting ability of the ionic liquids). We show that there may be cases where this a priori classification may not be correctly assigned. ...
متن کاملIonic liquids from theoretical investigations.
Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief.
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ژورنال
عنوان ژورنال: Molecules
سال: 2018
ISSN: 1420-3049
DOI: 10.3390/molecules23102516