Crystal Structure and Luminescence of a New Tetrahydroindole Derivative with a Barbituric Acid Fragment

Abstract

The crystal structure of 5-(6,6-dimethyl-1-(1-naphthyl)-4-oxo-2-phenyl-4,5,6,7-tetrahydro-1Н-indolyl-3-yl)-2,4,6(1Н,3Н,5H)-pyrimidine-trion (C30N3H25O4) is determined and its spectral-luminescent properties are studied. The presence is established of strong intermolecular hydrogen bonds in the structure between the barbituric acid fragments’ NH-groups and the oxygen atoms of neighboring molecules, thus linking them into an infinite zigzag-shaped chain. The nature of the HOMO–LUMO orbitals responsible for the compound’s luminescence properties is determined by means of quantum chemistry.