Simple Model for the Benzene Hexafluorobenzene Interaction

J Phys Chem B. 2017 Jun 29;121(25):6184-6188. doi: 10.1021/acs.jpcb.7b02259. Epub 2017 Jun 14.

Abstract

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. The simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions, and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.