Studies on aromatic compounds. Part 2. Crystal structure and molecular modeling of 1,3-di-(9-anthracenecarbonyloxy)-2-methylpropane

The single crystal X-ray diffraction structure of 1,3-di-(9-anthracenecarbonyloxy)-2methylpropane (2) is reported. The conformation of the molecule in the solid state is the fully extended one, the two aromatic fragments being perpendicular to each other. The molecules are packed in the crystal in such a way that the aromatic rings of the two contiguous molecules are parallel and displaced each other; which seems a favorably orientation from both electrostatic and steric points of view. Molecular modeling studies (charge distribution, conformational search, molecular dynamics) on 2 have been carried out, finding a good congruence between experimental and theoretical results.