MUHLPFORDT, A and BULTMANN, T and ERNSTING, NP and DICK, B (1994) EXCITED-STATE INTRAMOLECULAR PROTON-TRANSFER IN JET-COOLED 3-HYDROXYFLAVONE - DEUTERATION STUDIES, VIBRONIC DOUBLE-RESONANCE EXPERIMENTS, AND SEMIEMPIRICAL (AM1) CALCULATIONS OF POTENTIAL-ENERGY SURFACES. CHEMICAL PHYSICS, 181 (3). pp. 447-460. ISSN 0301-0104,
Full text not available from this repository.Abstract
3-Hydroxyflavone (3-HF) and 3-deuteroxyflavone (3-DF) were examined by fluorescence excitation spectroscopy in a supersonic free jet. Compared to 3-HF, vibronic bands of 3-DF are significantly narrower. Substitution of H by D also appears to split vibronic bands into at least three bands leading to a congested spectrum. Fluorescence-dip double-resonance spectroscopy revealed that the complicated spectrum of 3-DF consists of at least three independent partial spectra which are superimposed. The vibrational pattern of every partial spectrum is identical to that of 3-HF, but partial spectra differ in their spectral position. Semiempirical calculations (MNDO/AM1 with limited CI) were used to generate ground- and singlet excited-state potential energy surfaces as a function of phenyl and hydroxyl torsional angles. The deuteration effects suggest the existence of potential energy barriers to low-frequency hydroxyl hydrogen motion, with barrier height on the order of the vibrational zero-point energy.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SOLVENT POLARIZATION DYNAMICS; 2-STEP LASER EXCITATION; GROUND-STATE; FLUORESCENCE-EXCITATION; TRANSFER SPECTROSCOPY; TRANSFER KINETICS; 3-HYDROXYCHROMONE; COMPLEXES; MATRIX; TIME; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/53333 |
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