Designing curcumin-based non-linear optically active compounds

نویسندگان

چکیده

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 non-linear optical compound. For purpose, propose 18 chemically modified molecules and theoretically study their properties such as two-photon absorption static first hyperpolarisability. The solvent effect has also been taken into account by calculating said in two different solvents too. results reveal that property curcumin can be enhanced significantly placing electron donor at extremes curcumin. microscopic origin respective changes are explained using generalised few-state model developed Alam et al. [M.M. Alam, M. Chattopadhyaya S. Chakrabarti, Phys. Chem. 14, 1156–1165 (2012). doi:10.1039/C1CP22849H; M.M. M.T.P. Beerepoot K. Ruud, J. 146, 244116 (2017). doi:10.1063/1.4990438].

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ژورنال

عنوان ژورنال: Molecular Physics

سال: 2021

ISSN: ['1362-3028', '0026-8976']

DOI: https://doi.org/10.1080/00268976.2021.1876265