Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605487618 | ||
| 003 | CHVBK | ||
| 005 | 20210128100451.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1737-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1737-0 | ||
| 245 | 0 | 0 | |a Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes |h [Elektronische Daten] |c [Fanny Vazart, Camille Latouche] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Vibronic coupling |2 nationallicence | |
| 690 | 7 | |a Simulated phosphorescence |2 nationallicence | |
| 690 | 7 | |a d6 Metal |2 nationallicence | |
| 690 | 7 | |a Near IR |2 nationallicence | |
| 700 | 1 | |a Vazart |D Fanny |u Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy |4 aut | |
| 700 | 1 | |a Latouche |D Camille |u Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-7 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1737-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1737-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vazart |D Fanny |u Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Latouche |D Camille |u Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-7 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||