A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes
2003 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 4, no 10, 1084-1094 p.Article in journal (Refereed) Published
Using the density-functional vertical self-consistent reaction field (VSCRF) solvation model, incorporated with the conductor-like screening model (COSMO) and the self-consistent reaction field (SCRF) methods, we have studied the solvatochromic shifts of both the absorption and emission bands of four solvent sensitive dyes in different solutions. The dye molecules studies here are: S-TBA merocyanine, Abdel-Halim's merocyanine, the rigidified amino-coumarin C153, and Nile red. These dyes were selected because they exemplify different structural features likely to impact the solvent-sensitive fluorescence of push-pull, or merocyanine, fluorophores. All trends of the blue or red shifts were correctly predicted, comparing with the experimental observations. Explicit h-bonding interactions were also considered in several protic solutions like H2O, methanol and ethanol, showing that including explicit H-bonding solvent molecule(s) in the calculations is important to obtain the correct order of the excitation and emission energies. The geometries, electronic structures, dipole moments, and intra- and intermolecular charge transfers of the dyes in different solvents are also discussed.
Place, publisher, year, edition, pages
2003. Vol. 4, no 10, 1084-1094 p.
density functional calculations, self-consistant reaction field, solvatochromism, solvent-sensitive dyes, vertical excitation, density-functional theory, electrostatic calculations, electronic-structure, redox potentials, pk(a) values, living cells, solvation, coumarin-153, energies, spectra
IdentifiersURN: urn:nbn:se:kth:diva-22912DOI: 10.1002/cphc.200300801ISI: 000186151200008OAI: oai:DiVA.org:kth-22912DiVA: diva2:341610
QC 201005252010-08-102010-08-10Bibliographically approved