环境和络合效应对文化遗产相关有机颜料结构和光谱特征的影响：茜素和茜素-Mg(II)/Al(III)配合物的情况。
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.
机构信息
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
出版信息
Phys Chem Chem Phys. 2014 Feb 21;16(7):2897-911. doi: 10.1039/c3cp50499a.
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.
摘要
一种集成的计算方法允许对基于茜素的颜料的光学和结构性质进行无偏分析，并且可以与实验结果直接进行比较。通过考虑溶剂化和金属键合效应，对茜素与 Mg(II)和 Al(III)配位的茜素红颜料进行了建模，这些效应负责颜色的修饰。此外，还分析了不同的环境条件下游离茜素的情况，在所有情况下，都与实验光谱数据（UV-VIS）具有半定量的一致性。我们的结果表明，计算方法有能力揭示立体电子、动态和环境效应对调节与文化遗产相关的颜料物理化学性质的微妙相互作用。
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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.环境和络合效应对文化遗产相关有机颜料结构和光谱特征的影响：茜素和茜素-Mg(II)/Al(III)配合物的情况。
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