Extended Data Fig. 8: Quantum chemical calculation of PF555 and Cy5.
From: Super-photostable organic dye for long-term live-cell single-protein imaging
a. Calculated ionization potential from the S1 (left) and the T1 (right) states of Cy5 and PF555. b, e. Calculated energy levels of various states of Cy5 (panel b) and PF555 (panel e). The insets show the oscillator strength (f), and spin–orbit-coupling (ζ). The top panels show the optimized geometries of Cy5 and PF555 in the ground state. Potential energy surface of Cy5 (panel c) and PF555 (panel f) as a function of rotations along the polymethine bridge (as indicated by red arrows). Electron and hole distributions in the locally excited (LE) and the twisted intramolecular charge transfer (TICT) states of Cy5 (panel d) and PF555 (panel g).
