Molecular structure, DFT studies and UV-Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen-Schmidt condensation method and characterized by UV-Vis spectroscopy. Weak intermolecular C-H center dot center dot center dot O, C-H center dot center dot center dot pi and pi-pi hydrogen-bonding interactions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the molecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO-LUMO energy gaps of 3.11 and 3.07 eV enhances the nonlinear responses of these molecular systems.