Polarization-corrected molecular electrostatic potential for the cation binding problem

The molecular electrostatic potential (MESP) and polarization-corrected MESP (PMESP) minima for some small molecules are calculated on the surface generated by rolling cations (Li+ and Na+) on their van der Waals surfaces. The cation binding energies of these molecules are obtained with HF/6-31G∗∗ level ab initio calculations. A noteworthy outcome of the present study is that the plot of these binding energies and the corresponding PMESP surface minimum values turns out to be remarkably linear with a slope close to unity. The PMESP is thus found to work as a powerful tool for unearthing the patterns of cation binding sites and energetics for molecular systems

An electrostatic investigation: how polar are ionic surfactant hydrocarbon tails?

It is shown that a negative molecular electrostatic potential (MESP) surface completely surrounds all the atoms in any surfactant anion; further, negative MESP at the hydrocarbon ends of n-dodecanoate and n-decylsulfate is almost six times that for the n-dodecane and n-decane molecules respectively; this negative MESP build-up from the polar head group through the molecule up to the end of the hydrocarbon tail leads to finite, decreasing hydration probability along the chain