Designing curcumin-based non-linear optically active compounds

ABSTRACT

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].

GRAPHICAL ABSTRACT

Keywords:

• Host-guest complexes
• two-photon absorption
• response theory
• non-linear optics
• computational chemistry

Acknowledgments

The authors gratefully acknowledge the computational support from Wroclaw Centre for Networking and Supercomputing (WCSS High-Performance Computers). M. M. A. thankfully acknowledges the ‘Research Initiation Grant (IIT Bhilai/D/2258)’ provided by the Indian Institute of Technology Bhilai.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Notes

Notes: The ${\beta }^{\mathrm{static}}$ has been calculated at CAM-B3LYP/aug-cc-pVDZ level of theory. ${\omega }_{0f}^{2\mathrm{PA}}$ simply represents the excitation energy for transition from ground state to the two-photon active state.

Note: The values of ${\delta }_{3\mathrm{SM}}^{2\mathrm{PA}},{\delta }_{\mathrm{Response}}^{2\mathrm{PA}},$ and ${\delta }_{6\mathrm{SM}}^{2\mathrm{PA}}$ are given in ${10}^3$a.u.

Additional information

Funding

M. M. A. thankfully acknowledges the ‘Research Initiation Grant (IIT Bhilai/D/2258)’ provided by the Indian Institute of Technology Bhilai.