Design of new neutral organic super‐electron donors: a theoretical study

For the purpose of designing new functional super-electron donors (SEDs), the structure and stability of analogous tetrathiafulvalene (TTF) compounds are investigated and compared with those of the parent TTF by quantum chemistry calculations. Density functional theory (DFT) method B3LYP in combination with the polarized continuum model (PCM) is employed to compute the standard redox potentials () of about 80 neutral organic SEDs in acetonitrile. Theoretical models are evaluated through correlation with 40 available experimental data. Excellent agreement between the theoretical predictions and experimental data is found with a mean absolute deviation of 0.08 V. Furthermore, we designed new species related to tetraazafulvalene (TAF) and evaluated their redox potential in search of new SEDs. Copyright © 2009 John Wiley & Sons, Ltd.