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

2016-03-21T22:54:35Z (GMT) by Sachin N. Margar Nagaiyan Sekar
<p>Nonlinear optical (NLO) properties of curcumin were studied using solvatochromic method and density functional theory (DFT). DFT calculations were performed to determine the static first hyperpolarisability (β<sub>ο</sub>) and its related properties (μ, α<sub>0</sub>,<sub> </sub>Δα,<i> β</i>, <i>) </i> 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<sub>CT</sub>, first hyperpolarisability parameter β<sub>CT</sub> and the solvatochromic descriptor of γ<sub>SD</sub>obtained by the solvatochromic method. The static first hyperpolarisability (β<sub>ο</sub>) 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.</p>