Crystal structure, spectroscopic and third-order nonlinear optical susceptibility of linear fused ring dichloro-substituent chalcone isomers

Two new anthracenyl chalcone isomers are successfully synthesized using Claisen Schmidt condensation method. The compounds have been solved and refined using X-ray single crystal diffraction data and then characterized by using IR, 1H and 13C NMR and UV-Vis methods. The results are compared with density functional theory (DFT) method with B3LYP/6-311G++ (d,p) level. The smaller HOMO LUMO energy gaps are obtained for both compounds. The Mulliken analyses were also theoretically computed. The analyses of nonlinear optical (NLO) properties are performed by calculating third-order nonlinear polarizabilities.228