Change search
ReferencesLink to record
Permanent link

Direct link
A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes
KTH, Superseded Departments, Biotechnology.
Show others and affiliations
2003 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 4, no 10, 1084-1094 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
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
URN: urn:nbn:se:kth:diva-22912DOI: 10.1002/cphc.200300801ISI: 000186151200008OAI: diva2:341610
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Himo, Fahmi
By organisation
In the same journal

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 22 hits
ReferencesLink to record
Permanent link

Direct link