Journal
JOURNAL OF RAMAN SPECTROSCOPY
Volume 49, Issue 4, Pages 668-683Publisher
WILEY
DOI: 10.1002/jrs.5334
Keywords
anthraquinone dyes; anthraquinone lakes; DFT; IR; Raman
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Funding
- Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR)
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The IR and Raman spectra of alizarin, purpurin, kermesic acid, and carminic acid have been computed performing density functional theory calculations at the B3LYP/6-31G(d) level of theory. The computational approach adopted has been validated on the basis of a series of calculations with different level of theory on the anthraquinone molecule, the common moiety of these dyes. The computed vibrational frequencies have been adopted as a guideline to propose the vibrational assignment of the dyes and to obtain useful information on the Raman spectra of their aluminum complexes.
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