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A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of the acetonitrile (ACN) solution on the absorption and the charge transfer in a D205 indoline dye at the interface of a TiO 2  nanoparticle. DFT calculations were carried out to estimate the equilibrium geometry of a small Ti 30 O 62 H 4 -anatase nanoparticle and to derive interaction parameters for bidentate binding of a D205 dye to TiO 2 . A series of the D205 dye configurations anchored to Ti 30 O 62 H 4  were generated from the MD simulations and used as input for the time-dependent DFT (TD-DFT) calculations. We found that the immersion of the D205-Ti 30 O 62 H 4  composite system into the polar ACN environment results in conformational changes of the dye moiety, which are accompanied by the solvatochromic redshift of its long-wavelength absorption band up to 1900 cm -1 . Our results show that the HOMO and LUMO energy level alignment of the dye and the nanoparticle suggests a favourable driving force for charge transfer from the dye to TiO 2 . The MD/TD-DFT-estimated solvatochromic shift for the D205 dye at the TiO 2 /ACN interface is in good agreement with the experiment, showing that such computational approach enables reliable predictions of optical properties of other dye-TiO 2  composites in solution.

molecular simulation

Solvatochromism of a D205 indoline dye at the interface of a small TiO 2 -anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study