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 |
DOIs | |
Publication status | Published - 1996 Jan 1 |
Externally published | Yes |
ASJC Scopus subject areas
- Chemistry(all)