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Theoretical Chemistry Accounts

, 134:144 | Cite as

Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

  • Fanny Vazart
  • Camille Latouche
Regular Article
Part of the following topical collections:
  1. Health & Energy from the Sun: a Computational Perspective

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.

Keywords

Vibronic coupling Simulated phosphorescence d6 Metal Near IR 

Notes

Acknowledgments

We thank Dr. Julien Bloino for fruitful discussions.

Supplementary material

214_2015_1737_MOESM1_ESM.docx (15.2 mb)
Supplementary material 1 Optimized structures of the singlet and the triplet states together with their electronic energies, transitions and the frontier MOs of 2, energy difference between singlet and triplet excited state and bond length variation of the π backbone of complex 2 (DOCX 15569 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  1. 1.Scuola Normale SuperiorePisaItaly
  2. 2.Institut des Matériaux Jean Rouxel (IMN)Université de Nantes, CNRSNantes Cedex 03France

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