Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 4, Pages 1290-1292Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01014f
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Funding
- Swedish Infrastructure Committee (SNIC) [SNIC 023/07-18]
- Danish Natural Science Research Council/The Danish Councils for Independent Research
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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 p-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.
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