Abstract
The density functional theory has been used for calculating the structures and vibrational wavenumbers of the radical anion and cation of biphenyl. The radical anion has a planar structure, while the radical cation is twisted. Upon ionization, structural changes occur in the direction from benzenoid to quinoid. Unsealed wavenumbers calculated at the Becke-Lee-Yang-Parr/6-31G* level are mostly in agreement with observed vibrational wavenumbers in the literature.
| Original language | English |
|---|---|
| Pages (from-to) | 913-914 |
| Number of pages | 2 |
| Journal | Chemistry Letters |
| Issue number | 10 |
| Publication status | Published - 1996 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Chemistry(all)
Cite this
Furuya, K., Torii, H., Furukawa, Y., & Tasumi, M. (1996). Vibrational analysis of the radical anion and cation of biphenyl based on density functional calculations. Chemistry Letters, (10), 913-914.