Christian Silvio Pomelli

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Computational studies on organic reactions in ionic liquids (ILs) are analysed from different points of view. Important information about reaction mechanisms in ILs has been obtained from these studies although the theoretical approaches are still not able to give an exhaustive picture of the chemical processes occurring in ionic media. Challenges and(More)
The Diels-Alder reaction between cyclopentadiene and three dienophiles (acrolein, methyl acrylate and acrylonitrile) having different hydrogen bond acceptor abilities has been carried out in several ionic liquids and molecular solvents in order to obtain information about the factors affecting reactivity and selectivity. The solvent effects on these(More)
Despite the weakly coordinating ability of the bis(trifluoromethylsulfonyl)imide anion ([Tf2N](-)) the corresponding ionic liquids (ILs) are able to dissolve relevant amounts of metal salts having the same anion, M[Tf2N]x. To better understand the metal dissolution process we evaluated the interaction ability of a set of metal cations (Y(III), Al(III),(More)
We present a method to define van der Waals, solvent-accessible, and solvent-excluding molecular surfaces with their partition in nonoverlapping Ž . surface portions tesserae . The procedure is more efficient than those available in the literature to describe solvent effects on molecular systems of large size, and it can also be applied to solutes of small(More)
We present recent developments in the symmetry implementation of the Polarizable Continuum Model (PCM). The structure of the matrix, which defines the PCM solvent response, is examined, and we demonstrate how this matrix can be transformed to a block diagonal form where each block belongs to different irreducible representations of the molecular point(More)
The polarity of a series of ionic liquids (ILs) arising from the quaternarization of N-methylmorpholine, N-methylpyrrolidine, N-methylpiperidine, N-methylazepane, 4-hydroxy-1-methylpiperidine, 1,2-dimethylimidazole, and 1-methylimidazole with simple alkyl chains and/or hydroxyl (mono- or dihydroxyl) functionalized alkyl chains and having bistriflimide,(More)
A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method.
The coordination environment around Cu(II) in highly concentrated solutions of copper(II) salts (CuCl(2) and Cu(Tf(2)N)(2)) in two pure ionic liquids bearing the same anion, namely, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf(2)N]) and 1-butyl-3-methylimidazolium chloride ([bmim]Cl), is investigated by X-ray photoelectron(More)