Experimental and theoretical analysis of substituent effect on charge transfer complexes of iodine and some alkylbenzenes in n-hexane solution at 303 K

The charge transfer (CT) interactions in n-hexane solutions containing iodine (acceptor) and aromatic compounds, benzene (BEN), toluene (TOL), o-xylene (OXYL), m-xylene (MXYL) and mesitylene (MESI) were investigated by ultrasonic, UV-Visible spectroscopic methods and DFT analysis. The trend in acoustical and excess properties with molar concentration in these systems established the existence of strong solute-solute interaction and formation of CT complex between iodine and the five aromatic compounds. Computed interaction energy values in the present investigation confirmed the formation of CT complex in these systems. Both the experimental methods and theoretical investigation of these systems indicated that tendency for formation of CT complex increases with increase in the number of methyl substituent in the aromatic ring. Our computed results are in good agreement with the experimental observations.

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