Nonlinear Optical Properties of Pyrene Based Fluorescent Hemicurcuminoid and their BF2 Complexes -Spectroscopic and DFT Studies.

The acetyl acetone and benzoyl acetone pyrene based difluoroboron scaffolds and their respective decomplexed congeners were investigated for their nonlinear optical properties in various microenvironment. The geometries of the chromophore were optimized and electronic excitation properties were estimated using time dependant density functional theory. The vertical excitation properties were found to be complimentary to the experimental results. Nolinear optical properties were evaluated using solvatochromism and Density Functional Theory. The experimental nonlinear optical properties well correlated using Mulliken Hush parameters and also compared with calculated values. CAM-B3LYP results were found to be superior over the B3LYP and BHandHLYP methods. The positive solvatochromism in emission were well explained by multilinear regression and bond length alteration.