We report on several parameters that can be used to describe the 1-ethyl-3-methyl-4,5-(X)imidazolium cations (where X = H, Br, and I) within the Canongia-Lopez and Padua Force Field (CL&P) framework. Geometrical parameters like intramolecular distances and radial distribution functions are close to the experimental structure. Density values obtained with our force field are within the expected ones from CL&P calculations in related systems. This information is used to simulate through molecular dynamics the solubilization of CO by these ILs. For pure ILs, the addition of halides in position 4 and 5 promotes an enhanced hydrogen bond interaction at position 2 with the oxygen atoms in the anion. It is found that CO should be in the interstices of the anion-cation 3D network with longer distances than those found in other reports at ab initio levels, suggesting that halogen bond, if present, may be not the driving force interaction in these systems. Therefore, it seems that CO interacts linearly via an oxygen atom with the cation and with the anion through a π-stacking or hydrogen-bonded fashions. Solvation enthalpies compare well with the experimental data, thereby suggesting that halogenated ILs dissolve more efficiently in CO than CCIm derivatives. This result suggests that halogenated ILs can be considered as reliable candidates for CO capture.
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