Speaker
Description
Difluoro-boron β-diketonate (DFB) amide derivatives, such as (S)-DFB-PhEt-amide and (S)-DFB-Hex-amide, have emerged as promising candidates for applications in optoelectronics and sensing due to their mechano-responsive chiroptical properties. Despite their potential, the molecular origins of these behaviours are still not fully understood. This work presents a detailed computational study designed to explore these systems, supported by comparison with experimental observations [1].
We employed Density Functional Theory (DFT) [2] and Time-Dependent DFT (TDDFT) [3] to investigate the crystal packing, excited-state electronic transitions, and chiroptical signatures of these materials. Results show that the accuracy of predicted geometries depends strongly on the chosen functional and basis set.
TDDFT calculations reproduced UV/Vis and Circular Dichroism (CD) spectra in good agreement with experimental data [1]. Structural reorganization upon excitation directly influences chiral emission [4], positioning these systems as relevant prototypes for CPL-active material design [5].
References
[1] Louis, M., Sethy, R., Kumar, J., Katao, S., Guillot, R., Nakashima, T., Allain, C., Kawai, T. and Métivier, R., 2019. Mechano-responsive circularly polarized luminescence of organic solid-state chiral emitters. Chemical Science, 10(3), pp.843-847
[2] Kohn, W., Becke, A.D. and Parr, R.G., 1996. Density functional theory of electronic structure. The journal of physical chemistry, 100(31), pp.12974-12980.
[3] Casida, M.E., 2009. Time-dependent density-functional theory for molecules and molecular solids. Journal of Molecular Structure: THEOCHEM, 914(1-3), pp.3-18.
[4] Chen, X.M., Zhang, S., Chen, X. and Li, Q., 2022. Tunable circularly polarized luminescent supramolecular systems: approaches and applications. ChemPhotoChem, 6(3), p.e202100256.
[5] Liu, Y. and Xing, P., 2023. Circularly polarized light responsive materials: design strategies and applications. Advanced Materials, 35(49), p.2300968.
