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Issue 4, 2011
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Demystifying the solvatochromic reversal in Brooker’s merocyanine dye

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Abstract

Based on hybrid QM/MM simulation techniques, we rationalize the spectacular solvatochromic reversal behavior observed for a stilbazolium merocyanine (SM) called Brooker's merocyanine dye. This solvatochromic reversal is attributed to a change in the solute π-electron distribution from zwitterionic to neutral following the change in solvents from polar to non polar. Based on our calculations, we suggest that a polar solvent, like water, with larger relative permittivity is influential enough to bring the change in molecular structure from neutral to zwitterionic. Our results clearly indicate that SM exists in a neutral molecular structure in non polar solvents like trichloromethane and thereby we suggest that self-aggregation of SM may not occur in this solvent.

Graphical abstract: Demystifying the solvatochromic reversal in Brooker’s merocyanine dye

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Publication details

The article was received on 28 Jun 2010, accepted on 15 Nov 2010 and first published on 03 Dec 2010


Article type: Communication
DOI: 10.1039/C0CP01014F
Citation: Phys. Chem. Chem. Phys., 2011,13, 1290-1292
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    Demystifying the solvatochromic reversal in Brooker’s merocyanine dye

    N. A. Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren, Phys. Chem. Chem. Phys., 2011, 13, 1290
    DOI: 10.1039/C0CP01014F

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