1. Reorganization Energy and ET
Experiments show that FAAQ has a long lived ET excited state (>900 ms), but the corresponding state in FcFAAQ decays rapidly (20 ps)a
Cyclic voltammetry measurements give DG(FAAQ)=2.24 eV and DG(FcFAAQ)=1.12 eV
Using CDFT (B3LYP/6-31G*), one finds:
In inverted region, larger gap for FAAQ means longer lifetime
FAAQ
FAAQ FcFAAQ
DGsol= 2.36 eV eV
liCT= eV eV
li0= eV eV
FcFAAQ
D+-A-
D-A
aOkamoto et al., J. Phys. Chem. 109, 4662 (2005).