We continue to work with experimental teams on the linear and nonlinear optical (L&NLO) properties of molecules and molecular assemblies. The theoretical contribution includes the interpretation of absorption and emission spectra, electronic and vibrational (hyper)polarizabilities, and the effects of molecular conformation, intermolecular interactions and solvent.
A recent example is the collaboration with Kamila Łupińska and colleagues on benzyloxy-substituted donor–π–acceptor dyes. Quantum-chemical calculations were used alongside optical measurements to examine conformers, spectral properties and photoisomerization pathways; experiments on dye-containing polymers also characterised photoinduced birefringence (Lupinska et al., 2025).
In joint work with Anna Sobolewska and colleagues, calculations and spectroscopic measurements were combined to study the solvent-dependent photochromism and thermal relaxation of nitrospiropyrans (Sobolewska et al., 2025). The broader question is how molecular structure and environment determine an observed optical response. Our earlier analysis of interaction-induced vibrational (hyper)polarizabilities provides a complementary route to separating the underlying physical contributions (Zaleśny et al., 2016).
Selected publications
- Lupinska et al. Efficient optical photoswitching of benzyloxy-substituted TCF-based D–π–A molecules. Journal of Materials Chemistry C 2025, 13, 20519–20530.
- Sobolewska et al. Combined experimental and theoretical insights into the solvent-dependent photochromic properties of nitrospiropyrans. Scientific Reports 2025, 15, 45347.
- Zaleśny et al. On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Physical Chemistry Chemical Physics 2016, 18, 22467–22477.