Document Detail


The role of tautomers in the UV absorption of urocanic acid.
MedLine Citation:
PMID:  21279239     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Tautomeric effects in the UV-absorption of trans-urocanic acid in the gas phase are investigated by means of quantum chemical calculations of sixteen tautomers at different levels, followed by absorption cross section simulations. It is shown that several trans tautomers give significant contributions to the total spectrum and that cis tautomers should not contribute to the spectrum at room temperature. The spectra of tautomers protonated at the N1 site of the imidazole ring are strongly red shifted in comparison to the spectra of tautomers protonated at the N3 site. As a consequence, excitation of the first absorption band at different wavelengths produces very different tautomeric populations. This effect helps to explain specific features observed in dispersion emission spectroscopy as well as the anomalous photophysics of urocanic acid.
Authors:
Mario Barbatti
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-1-31
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2011-1-31     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany. barbatti@kofo.mpg.de.
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