Designing curcumin-based non-linear optically active compounds

Curcumin - an active composition of turmeric - is well-known for its various therapeutic uses. In this work, the authors aim to design a curcumin-based highly active non-linear optical compound. For this purpose, the authors propose 18 chemically modified curcumin-based molecules and theoretically s...

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Bibliographic Details
Published in:Molecular physics 2021-04, Vol.119 (8), p.e1876265
Main Authors: Haldar, Susmita, Alam, Md Mehboob
Format: Article
Language:English
Subjects:
Chemical compounds
computational chemistry
Host-guest complexes
non-linear optics
Optical activity
Optical properties
Pharmaceuticals
Photon absorption
response theory
Solvent effect
Solvents
two-photon absorption
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Summary:Curcumin - an active composition of turmeric - is well-known for its various therapeutic uses. In this work, the authors aim to design a curcumin-based highly active non-linear optical compound. For this purpose, the authors propose 18 chemically modified curcumin-based molecules and theoretically study their non-linear optical properties such as two-photon absorption and static first hyperpolarisability. The solvent effect has also been taken into account by calculating the said properties in two different solvents too. The results reveal that the non-linear optical property of curcumin can be enhanced significantly by placing an electron donor at the two extremes of curcumin. The microscopic origin of the respective changes in non-linear optical properties are explained using the generalised few-state model developed by Alam et al. [M.M. Alam, M. Chattopadhyaya and S. Chakrabarti, Phys. Chem. Chem. Phys. 14, 1156-1165 (2012). doi: 10.1039/C1CP22849H ; M.M. Alam, M.T.P. Beerepoot and K. Ruud, J. Chem. Phys. 146, 244116 (2017). doi: 10.1063/1.4990438 ].
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2021.1876265