Abstract
The influence of the molecular structure of several squaraine dyes on their aggregation in aqueous solutions and its spectral manifestation were studied. The results are analyzed using quantum-chemical modeling. It is shown that a transverse dipole moment in squaraine molecules contributes to aggregation with an antiparallel orientation of the molecules whereas a longitudinal dipole moment leads to formation of J-type aggregation with a longitudinal orientation of the molecules. In some instances both aggregate types are present in the solution over a wide concentration range.
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