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

Abstract

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.