title: 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.
abstract: 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.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy. malgorzata.biczysko@sns.it.
authors.forename: Luciano
authors.initials: L
authors.lastname: Carta
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Biczysko
authors.forename: Julien
authors.initials: J
authors.lastname: Bloino
authors.forename: Daniele
authors.initials: D
authors.lastname: Licari
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone