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The cationic halochromism of phenolate betaines: Molecular dynamics and quantum mechanics studies

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Abstract

The cationic halochromism of phenolate betaines was reproduced with the aid of a simple theoretical model, by calculation of the longest wavelength transition energies of supermolecules obtained by positioning a cation Mn+ at a variable distance from the oxygen atom of the dye. The theoretical results were compared with experimental data for three systems, Reichardt’s betaine 1, Brooker’s merocyanine 2 and the N-methyl-8-oxyquinolinium dye 3. The model was validated by molecular dynamics simulations of solutions of dye 3, in methanol and DMSO, in the presence of variable concentrations of Na+.

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Authors and Affiliations

  1. Facultad de Química y Biología, Universidad de Santiago, Casilla 40, Correo 33, Santiago, Chile

    M. Domínguez & M. Caroli Rezende

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  1. M. Domínguez
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  2. M. Caroli Rezende
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Correspondence to M. Caroli Rezende.

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Domínguez, M., Rezende, M.C. The cationic halochromism of phenolate betaines: Molecular dynamics and quantum mechanics studies. JICS 7, 995–1003 (2010). https://doi.org/10.1007/BF03246096

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  • DOI: https://doi.org/10.1007/BF03246096

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