DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

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EarlyView Article

  • Published: Feb 14, 2018
  • Author: Marco Pagliai, Iacopo Osticioli, Austin Nevin, Salvatore Siano, Gianni Cardini, Vincenzo Schettino
  • Journal: Journal of Raman Spectroscopy


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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