Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins

A density functional study is carried out on two 5,6,7-trioxygenated coumarins, which are known to be of interest in the treatment of leukemia. Geometric, vibrational, magnetic, and electronic properties of the molecules are reported and discussed. A topological analysis is accomplished to properly...

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Bibliographic Details
Published inJournal of molecular structure Vol. 843; no. 1; pp. 57 - 65
Main Authors Franca, Carlos A., González Baró, Ana C., Pis Diez, Reinaldo
Format Journal Article
LanguageEnglish
Published Elsevier B.V 29.10.2007
Subjects
Coumarins
DFT
IR spectra
Molecular dynamics simulations
Coumarins
IR spectra
DFT
Molecular dynamics simulations
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Summary:A density functional study is carried out on two 5,6,7-trioxygenated coumarins, which are known to be of interest in the treatment of leukemia. Geometric, vibrational, magnetic, and electronic properties of the molecules are reported and discussed. A topological analysis is accomplished to properly characterize intramolecular hydrogen bonds found in the two species. Moreover, the IR spectra of both molecules are recorded and assigned completely for the first time.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2006.12.035