Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study

DFT calculations were performed to determine the static first hyperpolarisability (β ο ) and its related properties (μ, α 0 , Δα, β , ) for curcumin, using B3LYP functional with 6−31G (d), 6−311+G (d) and 6−311+G (d,p) basis sets at the ground-state and excited-state geometries and with CAM-B3LYP using 6−311+G (d,p) basis sets at the ground-state geometry in different solvent environments.

In polar solvent environment, the values are slightly lower as compared to the non-polar solvent environments. The results obtained are correlated with the polarisability parameter α CT , first hyperpolarisability parameter β CT and the solvatochromic descriptor of γ SD obtained by the solvatochromic method. The static first hyperpolarisability (β ο ) and its related properties were compared with urea and dibenzoylmethane (β-diketonate) and it is observed that curcumin shows very large values for first hyperpolarisability and its components.