Abstract
Herein we report a comprehensive investigation on the luminescent properties of a Ru(II) and an Ir(III) (d6 metal) complex using quantum mechanics. The investigated transition metal complexes are of large interest for biological and technological systems. They possess a singular emission signature above 700 nm and therefore are crucial targets for our simulation model. In this paper, we provide computations on geometric and electronic structure. We also assign the absorption band of one complex using the TD-DFT approach and we simulate the phosphorescence spectra of both taking into account the vibrational contributions to the electronic transitions. Our results are directly compared to experimental ones in order to assess and validate our protocol.
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