Saturated hydrocarbons

The molecular electrostatic potential (MESP) and the corresponding polarization corrected (PMESP) one of some saturated hydrocarbons, namely, methane, ethane, cyclopropane, cyclobutane, n-butane and cyclohexane, were investigated at the ab initio SCF level. For predicting coordination of Li+ with the hydrocarbons, the topography of PMESP was used. Results indicate that the complete exploitation of three-dimensional PMESP distribution provides a systematic way for studying cation-molecule interactions.