Abstract
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.
Original language | English (US) |
---|---|
Pages (from-to) | 10409-10416 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 22 |
DOIs | |
State | Published - Dec 8 2001 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry