Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study
收藏Taylor & Francis Group2016-05-17 更新2026-04-16 收录
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https://figshare.com/articles/Nonlinear_optical_properties_of_curcumin_solvatochromism_based_approach_and_computational_study/3120685/1
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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.
提供机构：
Nagaiyan Sekar
创建时间：
2016-03-21
