Demystifying the solvatochromic reversal in Brooker's merocyanine dye
2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 4, 1290-1292 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2011. Vol. 13, no 4, 1290-1292 p.
IdentifiersURN: urn:nbn:se:kth:diva-30514DOI: 10.1039/c0cp01014fISI: 000286056400003ScopusID: 2-s2.0-78651318438OAI: oai:DiVA.org:kth-30514DiVA: diva2:404041
FunderSwedish e‐Science Research Center
QC 201103152011-03-152011-02-282013-03-14Bibliographically approved