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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Molecular Electronics and Excited State Properties (joint session CPP/TT)

CPP 28.1: Talk

Wednesday, March 29, 2023, 09:30–09:45, GÖR 226

Strong Solvatochromism in a Two Metal Center Photocatalyst Molecule — •Miftahussurur Hamidi Putra¹ and Axel Groß^1,2 — ¹Universität Ulm Institut für Theoretische Chemie Mez-Starck-Haus Oberberghof 7 89081 Ulm Deutschland — ²Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, 89069 Ulm, Deutschland

In the theoretical study presented here, we show that the electronic and optical properties of a molecular photocatalyst can strongly depend on the solvent it is dissolved in [1]. Ground-state density functional theory and linear response time dependent density functional theory calculations are applied in order to investigate the influence of implicit solvents on the structural, electronic and optical properties of a two metal center molecular photocatalyst [(tbbpy)₂Ru(tpphz)PtI₂]²⁺ (RuPtI₂) [2]. These calculations predict a significant dependence of the HOMO-LUMO gap of the photocatalyst on the dielectric constant of the solvent. We elucidate the electronic origins of this strong solvatochromic effect and sketch the consequences of these insights for the use of photocatalysts in different environments.

[1] M. K. Nazeeruddin, S. M. Zakeeruddin, R. Humphry-Baker, M. Jirousek, P. Liska, N. Vlachopoulos, V. Shklover, C.-H. Fischer, M. Grätzel, Inorg. Chem. 38, 6298-6305 (1999).

[2] M. G. Pfeffer, T. Kowacs, M. Wächtler, J. Guthmuller, B. Dietzek, J. G. Vos, S. Rau, Angew. Chem. 54, 6627-6631 (2015).