caa a22 4500 605487618 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1737-0 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1737-0 Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes [Elektronische Daten] [Fanny Vazart, Camille Latouche] 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 700nm 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. Springer-Verlag Berlin Heidelberg, 2015 Vibronic coupling nationallicence Simulated phosphorescence nationallicence d6 Metal nationallicence Near IR nationallicence Vazart Fanny Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut Latouche Camille Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-7 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1737-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1737-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vazart Fanny Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut NATIONALLICENCE 700 1- Latouche Camille Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-7 1432-881X 134:12<1 2015 134 214