Crystal structures, DFT studies and UV-visible absorption spectra of two anthracenyl chalcone derivatives.

ABSTRACT: The crystal structures of (E)-1-(anthracen-9-yl)-3-(3H-indol-2-yl)prop-2-en-1-one, C₂₅H₁₇NO, and (E)-1-(anthracen-9-yl)-3-[4-(di-methyl-amino)-naphthalen-1-yl]prop-2-en-1-one, C₂₉H₂₃NO, are reported. In each case the anthracene ring system and pendant ring system are almost perpendicular to each other [dihedral angles = 75.57?(7)° and 70.26?(10)°, respectively]. In the extended structures, weak N-H?O, C-H?O and C-H?? inter-actions influence the centrosymmetric crystal packing. Density functional theory calculations were carried out using a 6-311?G++(d,p) basis set and the calculated structures are in good agreement with the crystal structures. The compounds were also characterized by UV-Vis absorption spectroscopy and the smallest (HOMO-LUMO) energy gaps of 2.89 and 2.54?eV indicate the enhanced non-linear responses (inter-molecular charge transfers) of these systems.

SUBMITTER: Zainuri DA 

PROVIDER: S-EPMC6176452 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature