The origin of phosphorescence in Iridium (III) complexes. The role of relativistic effects

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

A series of luminescent Ir(III) complexes of the type [Ir(F2ppy)2L] (where L = Lpytz, LOMe, Lbut) have been studied using relativistic two-component density functional theory considering the spin-orbit coupling. The absorption spectra of the three complexes were determined. The most important transition appears in the region between 250 and 350 nm, which is in good agreement with the experimental reports. The three complexes show phosphorescent properties due to a metal-ligand charge transfer (MLCT) process, where the spin-orbit coupling (SOC) plays a key role due to the introduction of a zero field splitting (ZFS) and the mixing of states with different spins which contributes to modify the emission selection rule. The lifetimes of the emission processes were calculated, and the values are in the same order of the experimental reports.

Idioma originalEnglish
Páginas (desde-hasta)60-68
Número de páginas9
PublicaciónChemical Physics Letters
Volumen685
DOI
EstadoPublished - 1 oct 2017

Huella dactilar

Iridium
Phosphorescence
relativistic effects
phosphorescence
iridium
Orbits
Density functional theory
orbits
Charge transfer
Absorption spectra
Metals
Ligands
charge transfer
density functional theory
absorption spectra
life (durability)
ligands
metals

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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title = "The origin of phosphorescence in Iridium (III) complexes. The role of relativistic effects",
abstract = "A series of luminescent Ir(III) complexes of the type [Ir(F2ppy)2L] (where L = Lpytz, LOMe, Lbut) have been studied using relativistic two-component density functional theory considering the spin-orbit coupling. The absorption spectra of the three complexes were determined. The most important transition appears in the region between 250 and 350 nm, which is in good agreement with the experimental reports. The three complexes show phosphorescent properties due to a metal-ligand charge transfer (MLCT) process, where the spin-orbit coupling (SOC) plays a key role due to the introduction of a zero field splitting (ZFS) and the mixing of states with different spins which contributes to modify the emission selection rule. The lifetimes of the emission processes were calculated, and the values are in the same order of the experimental reports.",
author = "Plinio Cantero-L{\'o}pez and Dayan P{\'a}ez-Hern{\'a}ndez and Ramiro Arratia-P{\'e}rez",
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T1 - The origin of phosphorescence in Iridium (III) complexes. The role of relativistic effects

AU - Cantero-López, Plinio

AU - Páez-Hernández, Dayan

AU - Arratia-Pérez, Ramiro

PY - 2017/10/1

Y1 - 2017/10/1

N2 - A series of luminescent Ir(III) complexes of the type [Ir(F2ppy)2L] (where L = Lpytz, LOMe, Lbut) have been studied using relativistic two-component density functional theory considering the spin-orbit coupling. The absorption spectra of the three complexes were determined. The most important transition appears in the region between 250 and 350 nm, which is in good agreement with the experimental reports. The three complexes show phosphorescent properties due to a metal-ligand charge transfer (MLCT) process, where the spin-orbit coupling (SOC) plays a key role due to the introduction of a zero field splitting (ZFS) and the mixing of states with different spins which contributes to modify the emission selection rule. The lifetimes of the emission processes were calculated, and the values are in the same order of the experimental reports.

AB - A series of luminescent Ir(III) complexes of the type [Ir(F2ppy)2L] (where L = Lpytz, LOMe, Lbut) have been studied using relativistic two-component density functional theory considering the spin-orbit coupling. The absorption spectra of the three complexes were determined. The most important transition appears in the region between 250 and 350 nm, which is in good agreement with the experimental reports. The three complexes show phosphorescent properties due to a metal-ligand charge transfer (MLCT) process, where the spin-orbit coupling (SOC) plays a key role due to the introduction of a zero field splitting (ZFS) and the mixing of states with different spins which contributes to modify the emission selection rule. The lifetimes of the emission processes were calculated, and the values are in the same order of the experimental reports.

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U2 - 10.1016/j.cplett.2017.07.006

DO - 10.1016/j.cplett.2017.07.006

M3 - Article

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VL - 685

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EP - 68

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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