Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes

P. Borowicz, O. Faurskov-Nielsen, D. H. Christensen, Ludwik Adamowicz, A. Leś, J. Waluk

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Vibrational structure of four molecules known to undergo an extremely rapid excited state proton transfer: [2,2′-bipyridyl]-3,3′-diol, 5,5′-dimethyl[2,2′-bipyridyl]-3,3'-diol, [2,2′-bipyridyl]-3-ol and 2-(2-pyridyl)phenol was studied with FTIR and Raman spectroscopy and ab initio quantum chemical calculations. The assignments for all the observed vibrations lying below 600 cm-1 were proposed, based on the comparison of experimental and computational results of transition energies, shifts upon deuterium and methyl substitution, and the analysis of the evolution of individual bands along the series. The calculations appear to be very reliable in predicting the vibrational frequencies, and in reproducing frequency shifts resulting from deuteration and methylation. The assignment of low-frequency modes may be helpful in understanding of the phototautomerization mechanism, as well as in interpretation of the complicated structure of the band corresponding to the OH stretching vibration.

Original languageEnglish (US)
Pages (from-to)1291-1305
Number of pages15
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume54
Issue number10
StatePublished - Sep 1998

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Vibrational spectroscopy
2,2'-Dipyridyl
low frequencies
vibration
Proton transfer
methylation
Methylation
Vibrational spectra
Deuterium
Excited states
phenols
spectroscopy
frequency shift
Phenols
Stretching
Raman spectroscopy
deuterium
Substitution reactions
substitutes
Phenol

Keywords

  • BP(OH)
  • Low frequency
  • Vibrational

ASJC Scopus subject areas

  • Spectroscopy

Cite this

Borowicz, P., Faurskov-Nielsen, O., Christensen, D. H., Adamowicz, L., Leś, A., & Waluk, J. (1998). Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 54(10), 1291-1305.

Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes. / Borowicz, P.; Faurskov-Nielsen, O.; Christensen, D. H.; Adamowicz, Ludwik; Leś, A.; Waluk, J.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 54, No. 10, 09.1998, p. 1291-1305.

Research output: Contribution to journalArticle

Borowicz, P, Faurskov-Nielsen, O, Christensen, DH, Adamowicz, L, Leś, A & Waluk, J 1998, 'Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 54, no. 10, pp. 1291-1305.
Borowicz, P. ; Faurskov-Nielsen, O. ; Christensen, D. H. ; Adamowicz, Ludwik ; Leś, A. ; Waluk, J. / Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes. In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 1998 ; Vol. 54, No. 10. pp. 1291-1305.
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