2,2′-Bithiophene Radical Cation: An Experimental and Computational Study

T. Keszthelyi, Mette M L Grage, Jesper F. Offersgaard, Robert Wilbrandt, Christian Svendsen, O. Sonnich Mortensen, Jesper K. Pedersen, Hans Jørgen Aa Jensen

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Electronic absorption and resonance Raman spectra of the radical cation of bithiophene are reported. The bithiophene radical cation was produced by y-radiolysis in a glassy matrix at 77 K, and the Raman spectrum excited in resonance with the two absorption bands at 425 and 590 nm. The electronic states relevant to the observed electronic transitions were identified and characterized by CASSCF calculations. The optical absorption and resonance Raman spectra were calculated by wave packet propagation methods using the ab initio calculated molecular parameters. The calculated spectra agree well with the experimental ones. The importance of carrying out full wave packet propagation calculations is underlined by the fact that in one case the simple Savin formula gave a completely wrong prediction of the resonance Raman spectrum.

Original languageEnglish
Pages (from-to)2808-2823
Number of pages16
JournalJournal of Physical Chemistry A
Volume104
Issue number12
Publication statusPublished - 2000

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Cations
Raman scattering
Raman spectra
cations
Wave packets
wave packets
electronics
Radiolysis
optical resonance
propagation
Electronic states
radiolysis
Light absorption
Absorption spectra
optical absorption
absorption spectra
matrices
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Keszthelyi, T., Grage, M. M. L., Offersgaard, J. F., Wilbrandt, R., Svendsen, C., Mortensen, O. S., ... Jensen, H. J. A. (2000). 2,2′-Bithiophene Radical Cation: An Experimental and Computational Study. Journal of Physical Chemistry A, 104(12), 2808-2823.

2,2′-Bithiophene Radical Cation : An Experimental and Computational Study. / Keszthelyi, T.; Grage, Mette M L; Offersgaard, Jesper F.; Wilbrandt, Robert; Svendsen, Christian; Mortensen, O. Sonnich; Pedersen, Jesper K.; Jensen, Hans Jørgen Aa.

In: Journal of Physical Chemistry A, Vol. 104, No. 12, 2000, p. 2808-2823.

Research output: Contribution to journalArticle

Keszthelyi, T, Grage, MML, Offersgaard, JF, Wilbrandt, R, Svendsen, C, Mortensen, OS, Pedersen, JK & Jensen, HJA 2000, '2,2′-Bithiophene Radical Cation: An Experimental and Computational Study', Journal of Physical Chemistry A, vol. 104, no. 12, pp. 2808-2823.
Keszthelyi T, Grage MML, Offersgaard JF, Wilbrandt R, Svendsen C, Mortensen OS et al. 2,2′-Bithiophene Radical Cation: An Experimental and Computational Study. Journal of Physical Chemistry A. 2000;104(12):2808-2823.
Keszthelyi, T. ; Grage, Mette M L ; Offersgaard, Jesper F. ; Wilbrandt, Robert ; Svendsen, Christian ; Mortensen, O. Sonnich ; Pedersen, Jesper K. ; Jensen, Hans Jørgen Aa. / 2,2′-Bithiophene Radical Cation : An Experimental and Computational Study. In: Journal of Physical Chemistry A. 2000 ; Vol. 104, No. 12. pp. 2808-2823.
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