Studying the Processes of Intermolecular Interactions in Xylene Solutions by Spectra of Raman Scattering and Ab Initio Calculations

In this study intermolecular interactions in solutions of meta-Xylene and its solutions in a mixture of binary solvents xylene-nitromethane and Xylene-carbon tetrachloride have been investigated by Raman spectroscopy. The structure and the energies of the titled complexes were performed using quantum mechanical calculations with RHF and B3LYP methods and a basis set of 6-31G++(d, p) in order to consider in more detail the possibility of the formation of aggregated intermolecular complexes in the liquid, which are in good agreement with the experimental results. The frequency shift of Xylene 995.2 cm-1 was analyzed in nitro methane solutions. In contrast to conventional H bond concepts, a significant blue shift was detected in these C-H proton-donor complexes. A new type of bond characterized by this blue shift is called an anti-H bond.

Keywords: Raman spectra of meta-Xylene, Ab initio calculations, - type interaction, blue shift, dimeric aggregation, anti-H bond.