Molecular Aggregation of Aluminum Phthalocyanine Chloride in Organic and Water-Organic Media

Inna V. Klimenko orcid (Login required)
N.M. Emanuel Institute for Biochemical Physics Russian Academy of Sciences, Moscow, Russia

Tatiana Yu. Astakhova orcid
N.M. Emanuel Institute for Biochemical Physics Russian Academy of Sciences, Moscow, Russia

Elena N. Timokhina orcid
N.M. Emanuel Institute for Biochemical Physics Russian Academy of Sciences, Moscow, Russia

Anton V. Lobanov orcid
N.M. Emanuel Institute for Biochemical Physics Russian Academy of Sciences, Moscow, Russia
N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russia


Paper #8120 received 27 Feb 2023; revised manuscript received 1 Jun 2023; accepted for publication 2 Jun 2023; published online 9 Jul 2023.

Abstract

The process of aluminum phthalocyanine chloride (AlClPc) aggregation in water and water-organic media was studied both by quantum mechanical theoretical calculations and experimental methods of optical absorption and fluorescence spectroscopy. The structures of AlClPc in the monomeric and dimerized (H- and J-aggregates) states in the gas phase and in both N,N-dimethylformamide (DMF) and DMF-water binary solution were calculated by the electron density functional theory (DFT) method. The absorption and fluorescence spectra of these structures were calculated in time-dependent electron DFT approximation. Comparing all data obtained, conclusions about the change in the aggregation state of AlClPc were drawn. Results demonstrate depending AlClPc photophysical parameters on its monomer/dimer ratio in solution, which is determined by concentration of the dye and water in the system. The experimental results obtained for water-organic medium indicate the existence of a critical water concentration (~ 7.8 %), at which the ratio of monomers and dimers (J-aggregates) of AlClPc changes dramatically. In AlClPc-DMF system the dye is completely in monomeric form. The results of the study make it possible to predict the aggregation behavior of AlClPc complexes in water-organic media, as well as to control and manage their aggregation behavior.

Keywords

aluminum phthalocyanine chloride; water-organic media; aggregation process; theoretical calculations; dimers; photophysical properties

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