Due to their appealing physico-chemical properties, Ru(II) compounds have found wide applications in biological and medical field and are now attracting an increasing interest as potential candidates for Photodynamic Therapy (PDT). Herein we present the results of a careful Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) investigation of the photophysical properties of a series of Ru(II)-polypiridyl dyads containing polythiophene chains of different lengths bound to a coordinating imidazo[4,5-f][1,10]phenantroline ligand. (Figure 1) The modulation of the crucial chemical and physical properties of the photosensitizer with the increasing number of thiophene units, has been accurately described investigating the UV-Vis spectra, Type I and Type II photoreactions, also including spin orbit coupling values (SOC). Results show that the low-lying 3IL states afforded as the number of the thiophene ligands increases (n=3,4) are energetically high enough to ensure the singlet oxygen production and can be also involved in electron transfer reaction, showing a dual type I/typeII photeoreactivity.

TypeI/TypeII dual photoreactivity of new promising Ru-polypiridyl thiophene complexes: A theoretical exploration

253rd National Meeting (2017)

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