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Inne
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes
Autorzy
Rok wydania
2014
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
16
Strony
2897-2911
DOI
10.1039/c3cp50499a
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
An integrated computational approach allowed an unbiased analysis of optical and structural properties of alizarin-based pigments, which can be directly compared with experimental results. Madder lake pigments have been modeled by Mg(II)- and Al(III)-coordinated alizarin taking into account solvation and metal-linkage effects, responsible for colour modifications. Moreover, different environmental conditions have been analyzed for free alizarin, showing in all cases semi-quantitative agreement with experimental spectroscopic data (UV-VIS). Our results point out the ability of in silico approaches to unravel the subtle interplay of stereo-electronic, dynamic, and environmental effects in tuning the physico-chemical properties of pigments relevant to cultural heritage.
Adres publiczny
http://dx.doi.org/10.1039/c3cp50499a