Molecular dynamics study of biphenyl and 3,5,3′,5′-tetrafluorobiphenyl in CCl4 solution

The molecular dynamics simulation of biphenyl and 3,3',5,5'-tetrafluorobiphellyl was performed in CCl4 solution, in order to reproduce the solvent influence on the shape of these molecules. The rotation around a single bond between the phenyl rings was analyzed. Parameters necessary for the description of the intra potential were obtained from ab initio calculations. The solvent influence was assumed to be van der Waals solute- solvent interaction, described by the GROMOs 96 force field. Forces acting inside the solute molecule dominated its conformation. The solvent tended to minimize the dihedral angle and the volume of a solute molecule. meta substitution did not influence conformational properties of biphenyl. (C) 2000 Elsevier Science B.V. All rights reserved.