Computational Study to Determine Redox Potential of Nitroxide Radical and Their Derivatives Compounds along with Their Analysis as Redox-Coupe in Dye Sensitized Solar Cell's (DSSC)

摘要

The determination of redox potential (E°) was performed by computational study with variation of correlation-function B3LYP, CAM-B3LYP and ωb97-XD for pipiridine, azaadamantane and azaphenalene of nitroxide radical compounds with DFT method. The basis set of 6-13G(d) was used for geometry optimization and frequency calculation. The results showed that the calculation of redox potential with CAM-B3LYP method has the smallest error that is 1.191%. 4-hydroxy TEMPO compound with E° of 0.754 V (vs NHE) is promising to be used as a redox couple on DSSC's application due to V_(oc), AE_(regeneration) and R_(CT) value consideration.