Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (E)-1-(anthra-cen-9-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-[4-(9H-carbazol-9-yl)phen-yl]prop-2-en-1-one.

ABSTRACT: The title chalcones, C₃₁H₂₃NO and C₃₅H₂₃NO, were synthesized via Claisen-Schmidt condensation reactions. Both structures were solved and refined using single-crystal X-ray diffraction data and optimized at the ground state using the density functional theory (DFT) method with the B3LYP/6-311++G(d,p) level. In the crystals, π-π inter-ations and weak C-H⋯O and C-H⋯π inter-actions are observed. The effect of these inter-molecular inter-actions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters. The structures have also been characterized by UV-Vis spectroscopy. The smallest energy gaps of 2.86 and 2.96 eV enhance the nonlinear responses of such mol-ecular systems. Hirshfe

SUBMITTER: Zainuri DA 

PROVIDER: S-EPMC6127721 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature