State‐selectivity of excited‐state intramolecular proton transfer in a 
‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations

Ernsting, N. P.; Arthen-Engeland, T.; Rodriguez, M. A.; Thiel, Walter

doi:10.1063/1.462930

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State‐selectivity of excited‐state intramolecular proton transfer in a ‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations

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Ernsting, N. P., Arthen-Engeland, T., Rodriguez, M. A., & Thiel, W. (1992). State‐selectivity of excited‐state intramolecular proton transfer in a ‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations. The Journal of Chemical Physics, 97(6), 3914-3919. doi:10.1063/1.462930.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-371E-6

Abstract

The fluorescence excitation spectra of free 2,5‐bis(2’‐benzoxazolyl)‐hydroquinone (BBXHQ) cooled in a supersonic jet are examined. By using double‐resonance saturation spectroscopy, we show that adjacent vibronic transitions, leading to either blue or red fluorescence, belong to a single molecular species in the electronic ground state. The molecular geometries of the enol and keto forms which are relevant for intramolecular transfer of a single hydrogen atom in the S₁ state are obtained by the MNDO/H method. The translocation distance is calculated to be 0.43 Å. The complexity of the vibronic spectrum, near the electronic origin for the S₀(¹A_g) → S₁(¹B_u) transition of the enol form at 4178.1 Å, is attributed to vibronic coupling with the nonplanar excited keto form due to H tunneling.