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
Vibrational analysis of the radical anion and cation of biphenyl based on density functional calculations. / Furuya, Kazuhiko; Torii, Hajime; Furukawa, Yukio; Tasumi, Mitsuo.
In: Chemistry Letters, No. 10, 1996, p. 913-914.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Vibrational analysis of the radical anion and cation of biphenyl based on density functional calculations
AU - Furuya, Kazuhiko
AU - Torii, Hajime
AU - Furukawa, Yukio
AU - Tasumi, Mitsuo
PY - 1996
Y1 - 1996
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0030355157&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0030355157&partnerID=8YFLogxK
M3 - Article
SP - 913
EP - 914
JO - Chemistry Letters
JF - Chemistry Letters
SN - 0366-7022
IS - 10
ER -