Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm-1 as the CT transition.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry