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Systems containing 1-alkyl-3-methylimidazolium chloride ionic liquid and chlorine gas were investigated. Using relativistic density functional theory, we calculated the formation mechanism of trichloride and hydrogen dichloride anions in an Emim+Cl- + Cl2 system. Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. forms without energy barriers. The more stable species Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. forms through chlorine substitution. Substitution of a H on the imidazolium ring is much easier than substitution on the alkyl side chains. Infrared, Raman, ESI-MS, and ¹H NMR spectra were measured for EmimCl, BmimCl, and DmimCl with and without Cl2 gas. The coexistence of Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed. and Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed., as well as chlorine-substituted cations, was confirmed by detection of their spectroscopic signals in the Cl2 added ionic liquids. Cl substitution appears less serious for cations with longer side chains. [ABSTRACT FROM AUTHOR]