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

The single crystal X-ray diffraction structure of 1,3-di-(9-anthracenecarbo nylox,)-2-methylpropane (2) is reported. The conformation of the molecule i n the solid state is the fully extended one, the two aromatic fragments bei ng 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 para llel and displaced each other; which seems a favorably orientation from bot h electrostatic and steric points of view. Molecular modeling studies (char ge distribution, conformational search, molecular dynamics) on 2 have been carried out, finding a good congruence between experimental and theoretical results. (C) 2001 Elsevier Science BN. All rights reserved.