Benzene‐benzene (phenyl‐phenyl) interactions in MM2/MMP2 molecular mechanics calculations

Abstract

Abstract The MM2/MMP2 force‐field gives an incorrect description of benzene‐benzene interactions. This deficiency may be overcome by the addition of electrostatic interactions. Using point charges of −0.15 on carbon and +0.15 on hydrogen, a good agreement between benzene dimer potentials calculated by MMP2 and ab initio SCF CI potentials is obtained. The influence of the addition of point charges on calculated structures and conformational energies has been studied. Examples are given in which the addition of electrostatic interactions between phenyl groups substantially improves calculated conformational energies.