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Quantum mechanical model for Maya Blue
Author(s) -
Fuentes María E.,
Peña Brisa,
Contreras César,
Montero Ana L.,
Chianelli Russell,
Alvarado Manuel,
Olivas Ramón,
Rodríguez Luz M.,
Camacho Héctor,
MonteroCabrera Luis A.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21646
Subject(s) - indigo , supramolecular chemistry , palygorskite , excited state , aluminosilicate , molecule , density functional theory , quantum , chemistry , chemical physics , computational chemistry , physics , atomic physics , quantum mechanics , optics , organic chemistry , catalysis , adsorption
This work is about Maya Blue (MB), a pigment developed by Mesoamerican civilizations between the 5th and 16th centuries from an aluminosilicate mineral (palygorskite) and an organic dye (indigo). Two different supramolecular quantum‐mechanical models afford explanations for the unusual stability of MB based on the oxidation of the indigo molecule during the heating process and its interaction with palygorskite. A model considering indigo derivatives attached to several aluminates shows the principal features of the experimental visible spectrum of MB within the TD‐DFT methodology. Another model of an indigo oxidized species confined within an inorganic supramolecular cavity system, that involves about 170 atoms, was calculated after a large configuration interaction of single excited determinants within the NDOL approximation (Montero‐Cabrera et al., J Chem Phys, 2007, 127, 145102). It allows a correct reproduction and interpretation of the corresponding spectrum. This second methodology provides the most satisfactory results, being able to manage very big molecular systems at a QM level. Structural explanation for the unusual stability of MB is also provided. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008