(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: Crystal structure and DFT study

Abstract

The title compound, C 31 H20 O, was synthesized using a Claisen-Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21(19) and 83.98(19)° from the enone plane. In the crystal, molecules are connected into chains along [100] via weak C - H...π interactions. The observed band gap of 3.03eV is in excellent agreement with that (3.07eV) calculated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C...H/H...C (41.2%) contacts in the crystal.