Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications

►We found correlations between excited state dynamics in dyes used in dye-sensitized solar cells and various derivative coupling constants. ►We offer an explanation of the difference in injection dynamics observed between NK1 and NK7 dyes in Ref. [26]. We argue that vibrations of floppy moieties are not responsible for this difference. ►When computing vibronic coupling constants and coupling factors between the ground and excited state, we used optimized geometries and normal modes of the target states, instead of the usual approximation with ground state modes. We find the results are sensitive to normal mode vectors. ►We showed that for this system at least, the use of expressions based on Hellmann-Feynman theorem as well as treating core electrons with Troullier-Martins pseudopotentials is acceptable.