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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1002/jcb.24906

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0948-5023

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Structure and properties of alizarin complex forme

Authors: Tomasz Jeliński Piotr Cysewski
Publish Date: 2016/05/13
Volume: 22, Issue: 6, Pages: 126-
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Abstract

Quantum chemical computations were used for prediction of the structure and color of alizarin complex with alkali metal hydroxides in methanolic solutions The color prediction relying on the single Gaussianlike band once again proved the usefulness of the PBE0 density functional due to the observed smallest color difference between computed and experimentally derived values It was found that the alkali metal hydroxide molecules can bind to the two oxygen atoms of both hydroxyl groups of alizarin or to one of these atoms and the oxygen atom from the keto group in a complex with three methanol molecules This means that two electronic transitions need to be taken into account when considering the spectra of the studied complexes The resulting bond lengths and angles are correlated with the properties of the alkali metal atoms The molar mass the atomic radius and the Pauling electronegativity of studied metals are quite accurate predictors of the geometric properties of hydroxide complexes with alizarin in methanol solutionThe article “Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution” submitted to Journal of Molecular Modeling does not have any sources of funding also there are no financial or nonfinancial potential conflicts of interest

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