Conformation of Ortho-fluoro-substituted Biphenyls in CCl₄ Solution: Molecular Dynamics Simulation

Abstract

The molecular dynamics simulation of 2,2′-difluorobiphenyl, 2,6-difluorobiphenyl and 2,6,2′,6′-tetrafluorobiphenyl was performed in the CCl₄ solution, in order to reproduce the solvent influence on the conformation of these molecules. Parameters necessary for the description of the intrinsic rotational potential were obtained from ab initio calculations. The solvent influence was assumed to be van der Waals solute-solvent interaction, described by the GROMOS96 force field. The solvent tended to decrease a dihedral angle and a volume of the solute molecule. The correlation between the solvent effect energy and the molecular volume was observed, including earlier results obtained for biphenyl.

Key Words:

• Biphenyl
• Rotational potential
• MD simulation
• Solvent influence