Premium
DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes
Author(s) -
Pagliai Marco,
Osticioli Iacopo,
Nevin Austin,
Siano Salvatore,
Cardini Gianni,
Schettino Vincenzo
Publication year - 2018
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5334
Subject(s) - raman spectroscopy , anthraquinone , moiety , density functional theory , alizarin , molecule , chemistry , computational chemistry , analytical chemistry (journal) , organic chemistry , physics , optics
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.