A 3D-RISM-KH study of liquid nitromethane, nitroethane, and nitrobenzene as solvents

The reference interaction site model (RISM) has been applied to explore the liquid state structure of three nitro-compounds, viz. nitromethane, nitroethane, and nitrobenzene. Different dimeric forms of these pure liquids have been located using DFT-D3 calculations in the continuum as well as via RISM calculations. These dimeric forms are held together by weak hydrogen bonds and van der Waals interactions. The solvation energy of solutes in the three aforementioned solvents have been calculated and compared with the experimental data.