Document Detail

Quantum-chemical calculations on the electronic circular dichroism of (-)-dibromophakellin and (-)-dibromophakell-statin.
MedLine Citation:
PMID:  17487888     Owner:  NLM     Status:  MEDLINE    
The CD spectra of the pyrrole-imidazole alkaloids, (-)-dibromophakellin and (-)-dibromophakellstatin, have been calculated employing the quantum-chemical time-dependent density functional theory. Comparison of calculated and measured spectra showed that this well-established method is also a useful tool to elucidate the absolute stereochemistry of this class of compounds. The computational results have further been used to analyze the spectra measured in methanol and to explain the remarkable red shift of one CD band when trifluoroethanol is used as a solvent instead of methanol.
Iuliana Atodiresei; Michael Zöllinger; Thomas Lindel; Jörg Fleischhauer; Gerhard Raabe
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Chirality     Volume:  19     ISSN:  0899-0042     ISO Abbreviation:  Chirality     Publication Date:  2007 Jul 
Date Detail:
Created Date:  2007-05-28     Completed Date:  2007-08-15     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8914261     Medline TA:  Chirality     Country:  United States    
Other Details:
Languages:  eng     Pagination:  542-9     Citation Subset:  IM    
Copyright Information:
Copyright (c) 2007 Wiley-Liss, Inc.
Institute of Organic Chemistry, RWTH Aachen University, Aachen, Germany.
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MeSH Terms
Agelas / chemistry
Alkaloids / chemistry
Circular Dichroism
Imidazoles / chemistry*
Molecular Structure
Piperazines / chemistry*
Quantum Theory
Reg. No./Substance:
0/Alkaloids; 0/Imidazoles; 0/Piperazines; 0/dibromophakellstatin; 0/phakellin

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