Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 7, Pages 2897-2911Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp50499a
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Funding
- European Union's Seventh Framework Programme [ERC-2012-AdG-320951-DREAMS]
- COST-CMTS Action CM1002 COnvergent Distributed Environment for Computational Spectroscopy (CODECS)''
- COPAC project (the Italian acronym for Preservation of Contemporary Art)
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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.
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