Excited-state intramolecular proton transfer in jet-cooled 3-hydroxyflavone. Deuteration studies, vibronic double-resonance experiments, and semiempirical (AM1) calculations of potential-energy surfaces

URN to cite this document:

urn:nbn:de:bvb:355-epub-55695 Copy

DOI to cite this document:

10.5283/epub.5569 Copy

Muehlpfordt, A. ; Bultmann, T. ; Ernsting, N. P. ; Dick, Bernhard

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Date of publication of this fulltext: 05 Aug 2009 13:50

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Item type:	Article
Journal or Publication Title:	Chemical Physics
Publisher:	Elsevier
Volume:	181
Number of Issue or Book Chapter:	3
Page Range:	pp. 447-460
Date:	1994
Additional Information (public):	CAN 120:243934 22-9 Physical Organic Chemistry 577-85-5 (3-Hydroxyflavone) Role: PRP (Properties) (excited-state intramol. proton transfer in jet-cooled); 7782-39-0 (Deuterium) Role: PRP (Properties) (isotope effect of,on excited-state intramol. proton transfer in hydroxyflavone); 12408-02-5 Role: PRP (Properties) (protonation and Proton transfer reaction, intramol., excited-state, of hydroxyflavone)
Institutions:	Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:	Value Type 1994:243934 Other 10.1016/0301-0104(93)E0448-5 DOI
Keywords:	Tautomerism and Tautomers (excited-state, in hydroxyflavone); Potential energy surface and hypersurface (of ground and excited state of hydroxyflavone); Isotope effect (on excited-state intramol. proton transfer in jet-cooled, by deuterium); Potential barrier (to low-frequency hydroxyl hydrogen motion, in hydroxyflavone); Molecular orbital (AM1, potential surface for ground and excited hydroxyflavone calcd. by); Fluorescence (excitation, of hydroxyflavone); Protonation and Proton transfer reaction (intramol., excited-state, of hydroxyflavone); Potential energy and function (vibrational, zero-point, of hydroxyflavone); Energy level transition (vibronic, of hydroxyflavone); hydroxyflavone excited state intramol proton transfer; fluorescence excitation hydroxyflavone; potential surface intramol proton transfer; isotope effect intramol proton transfer; AM1 MO limited CI hydroxyflavone
Dewey Decimal Classification:	500 Science > 540 Chemistry & allied sciences
Status:	Published
Refereed:	Yes, this version has been refereed
Created at the University of Regensburg:	Partially
Item ID:	5569

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Abstract

3-Hydroxyflavone (3-HF) and 3-deuteroxyflavone (3-DF) were examd. 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 ...

Abstract

3-Hydroxyflavone (3-HF) and 3-deuteroxyflavone (3-DF) were examd. 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 calcns. (MNDO/AM1 with limited CI) were used to generate ground- and singlet excited-state potential energy surfaces as a function of Ph 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.

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