30th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC2024) , 2024-07-22
Title : ( Photoswitching Mechanism of Cyanine-based Dyes; Computational Study on Photostability )
Authors: Mohammad Izadyar , Syed Ali Abbas Abedi , Xiaogang Liu ,Access to full-text not allowed by authors
Abstract
Our calculations reveal that the formation of the TICT state in CF is accompanied by significant conical intersections. These intersections facilitate rapid de-excitation of the dye, effectively minimizing intersystem crossing and the generation of reactive oxygen species, which in turn reduces subsequent oxidation reactions. As a result, CF exhibits significantly greater stability compared to other commercial materials. This enhanced stability underscores the potential of CF for long-term applications in bioimaging and other fields requiring durable and reliable fluorophores. Finally, the predicted phtoswitching properties are in good agreement with the experimental data.