What Are the Preferred Horizontal Displacements in Parallel Aromatic–Aromatic Interactions? Significant Interactions at Large Displacements

Abstract

Important interactions: The interactions between two benzene molecules in the parallel orientation are studied by means of crystallographic and computational methods. The results may have interesting applications in the study of systems containing aromatic molecules, including biomolecules and pharmaceuticals. The figure shows the minimum of a benzene dimer at a large offset (optimized geometry with an interaction energy of 2.01 kcal mol−1).