title: The Structure of Liquid Benzene.
abstract: The interactions of aromatic groups have been identified as playing a crucial role in many systems of interest. Unfortunately, conventional atom-centered force fields provide only an approximate representation of these molecules owing to their failure to consider the quadrupole moment arising from the π electrons. In this paper the structure of liquid benzene, the prototypical aromatic system, is investigated using a novel approach to Monte Carlo simulation, parametrized against experimental thermodynamic data, which incorporates an explicit representation of the aromatic π electrons. In contrast to previous simulations of liquid benzene it is found that a perpendicular arrangement of benzene molecules is preferred to a parallel arrangement. This result is in good agreement with experimental data.
authors.affiliation: Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, U.K. OX1 3QZ, and Unilever Centre for Molecular Informatics, The University Chemical Laboratory, Lensfield Road, Cambridge, U.K. CB2 1EW.
authors.forename: Christopher M
authors.initials: CM
authors.lastname: Baker
authors.affiliation: Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, U.K. OX1 3QZ, and Unilever Centre for Molecular Informatics, The University Chemical Laboratory, Lensfield Road, Cambridge, U.K. CB2 1EW.
authors.forename: Guy H
authors.initials: GH
authors.lastname: Grant