A dual-mode photoswitching investigation

There is a great interest in the molecular switching processes in part due to the possibility of optical information storage at molecular level. In this work we report a theoretical study on the electronic structure of a dual-mode optical molecular switching system based on thioxantene derivatives helically shaped molecules. There are experimental evidences that these systems present ligth reversible modulation of chirality (cis to trans isomerization). The simulated electronic spectra are in good agreement with the experimental data and we have found a possible explanation on how the protonation interferes with switching mechanism.