Fluorescent pseudorotaxanes of a quinodicarbocyanine dye with gamma cyclodextrin.

Spectrophotometric titration of buffered solutions of gamma cyclodextrin (γCD) and 1,1'-diethyl,2,2'-dicarbocyanine (DDI) demonstrates extension of the known 1:2 host:guest complex to form a previously unreported 2:2 complex near the γCD solubility limit. Though DDI is predominantly hosted as a non-fluorescent H-aggregate, both complexes exist in respective equilibria with two secondary complexes hosting unaggregated DDI as 1:1 and 2:1 complexes. The 2:1 complex exhibits significant fluorescence emission, with a quantum yield six times that of DDI in organic solvents, but ten times lower than that of an analogous indodicarbocyanine.

Relation of molecular structure to Franck-Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes.

A Franck-Condon (FC) model is used to study the solution-phase absorbance spectra of a series of seven symmetric cyanine dyes having between 22 and 77 atoms. Electronic transition energies were obtained from routine visible-light absorbance and fluorescence emission spectra. Harmonic normal modes were computed using density functional theory (DFT) and a polarizable continuum solvent model (PCM), with frequencies corrected using measured mid-infrared spectra.