Unveiling the nonadiabatic photoisomerization mechanism of hemicyanines for UV photoprotection.

In this work, the nonadiabatic energy relaxation mechanism of hemicyanines for UV photoprotection were investigated by using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) method for the first time. The absorption spectra and potential energy surfaces (PESs) of four hemicyanines with different positions of substituents were presented. The maximum absorption peaks of the four hemicyanines are located in the UVA region.