The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline

Christian Schriever, Mario Barbatti, Kai Stock, Adélia J.A. Aquino, Daniel Tunega, Stefan Lochbrunner, Eberhard Riedle, Regina de Vivie-Riedle, Hans Lischka

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

The excited-state intramolecular proton transfer in the aromatic polycycle 10-hydroxybenzo[h]quinoline is investigated by means of transient absorption experiments with 30 fs time resolution, classical dynamics and wavepacket dynamics. The experiments establish the ultrafast transfer after UV excitation and show signatures of coherent vibrational motion in the keto product. To elucidate details of the proton transfer mechanism, the classical dynamics is also performed for 2-(2′-hydroxyphenyl)benzothiazole and the results are compared. For both systems the proton transfer takes place on the ultrafast scale of 30-40 fs, with good agreement between the theoretical investigations and the measurements. The dynamics simulations show that for both molecules the proton is handed over by means of skeletal deformation of the molecule. Due to the more rigid structure of 10-hydroxybenzo[h]quinoline the hydrogen migration mode participates more actively than in 2-(2′-hydroxyphenyl)benzothiazole.

Original languageEnglish
Pages (from-to)446-461
Number of pages16
JournalChemical Physics
Volume347
Issue number1-3
DOIs
StatePublished - May 23 2008

Keywords

  • On-the-fly classical dynamics
  • Photodynamics
  • TD-DFT
  • Transient spectroscopy
  • Ultrafast proton transfer
  • Wavepacket dynamics

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