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Demystifying the solvatochromic reversal in Brooker's merocyanine dye
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
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
Abstract [en]

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.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-30514DOI: 10.1039/c0cp01014fISI: 000286056400003Scopus ID: 2-s2.0-78651318438OAI: oai:DiVA.org:kth-30514DiVA: diva2:404041
Funder
Swedish e‐Science Research Center
Note

QC 20110315

Available from: 2011-03-15 Created: 2011-02-28 Last updated: 2013-03-14Bibliographically approved

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Natarajan Arul, MuruganÅgren, Hans

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