Chuev, Gennady N. and Fedorov, Maxim V. (2009) Reference interaction site model study of self-aggregating cyanine dyes. Journal of Chemical Physics, 131 (7). -. ISSN 0021-9606Full text not available in this repository. (Request a copy from the Strathclyde author)
Using the reference interaction site model and supramolecular approach, we modeled the aggregation of thea-monomethinecyanine dyes in water. Various modifications of the hypernetted-closure expression for the excess free energy have been studied. We found that the partial wave approximation with semiempirical corrections for excluded volume and hydrogen bonding effects provides estimations of the binding and dimerization energies of the aggregates, which are in agreement with available experimental data. The hydrated H-dimers are obtained to be more stable than the hydrated J-dimers. However, the complexes consisting from more than four monomers change their arrangement while self-assembling in water and form ladderlike structures. We propose a model explaining this structural transition.
|Keywords:||aggregation, association, binding energy, dyes, free energy, hydrogen bonds, macromolecules, solvation free-energy, integral equation theory, aqueous solutions, polar molecules, hypernetted chain, hydration, Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry|
|Subjects:||Science > Physics|
|Department:||Faculty of Science > Physics|
|Depositing user:||Pure Administrator|
|Date Deposited:||08 Nov 2011 15:53|
|Last modified:||06 Jan 2017 10:23|