Journal ArticleDOI
Bis(pyrazol-1-yl)methane as Non-Chromophoric Ancillary Ligand for Charged Bis-Cyclometalated Iridium(III) Complexes
Sheng Meng,Il Nam Jung,Jie Feng,Rosario Scopelliti,Davide Di Censo,Michael Grätzel,M. Khaja Nazeeruddin,Etienne Baranoff,Etienne Baranoff +8 more
TLDR
In this article, a charged cyclometalated iridium(III) complexes with non-p-electron-conjugated ancillary chelates were synthesized and their electrochemical and photophysical properties studied.Abstract:
New charged cyclometalated iridium(III) complexes [Ir(ppy)2(L)](PF6) [ppy = 2-phenylpyridine; L = bis(pyrazol-1-yl)methane (for 1); L = bis(3,5-dimethylpyrazol-1-yl)methane (for 2)] were synthesized and their electrochemical and photophysical properties studied. These complexes with non-p-electron-conjugated ancillary chelates exhibit significantly blueshifted emission relative to those of commonly used derivatives with NN ancillary ligands such as bipyridine or phenanthroline. Both X-ray and theoretical analysis based on time-dependent density functional theory (TD-DFT) reveal that the binding of Ir to the bis(pyrazol-1-yl)methane ancillary ligand is much weaker than that to the phenylpyridine main ligand; the effect is enhanced in the excited state. As a result, the ancillary ligand does not participate in low-energy excitations and triplet emission, and the electronic transitions are concentrated on the main chromophoric ligands. The blueshift feature is attributed to emission originating from the main cyclometalated ligands, in contrast to emitters with the NN chromophoric ancillary ligand. In addition, complex 2 exhibits a one order of magnitude higher non-radiative decay rate than complex 1, which is attributed to the steric hindrance of the methyl groups that leads to a more loosely bound ancillary ligand.read more
Citations
More filters
Journal ArticleDOI
A Comprehensive Survey of Cationic Iridium(III) Complexes Bearing Nontraditional Ligand Chelation Motifs
TL;DR: In this paper, the salient emission and electrochemical properties of cationic iridium(III) complexes of the form [(C∧N)2Ir(L∧X)]+ were surveyed.
Journal ArticleDOI
Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands
Filippo Monti,Florian Kessler,Manuel Delgado,Julien Frey,Federico Bazzanini,Gianluca Accorsi,Nicola Armaroli,Henk J. Bolink,Enrique Ortí,Rosario Scopelliti,Md. K. Nazeeruddin,Etienne Baranoff +11 more
TL;DR: Two series of charged iridium complexes with various carbene-based ancillary ligands are reported, which possess a low-lying triplet metal-centered ((3)MC) state mainly deactivating the excited state through nonradiative processes; in contrast, no such state is present for the :C(^)C: analogues.
Journal ArticleDOI
A deep-blue emitting charged bis-cyclometallated iridium(III) complex for light-emitting electrochemical cells
Sebastian Meier,Sebastian Meier,Wiebke Sarfert,José M. Junquera-Hernández,Manuel Delgado,Daniel Tordera,Enrique Ortí,Henk J. Bolink,Florian Kessler,Rosario Scopelliti,Michael Grätzel,M. Khaja Nazeeruddin,Etienne Baranoff,Etienne Baranoff +13 more
TL;DR: In this paper, a bis-cyclometallated iridium(III) complex with deep-blue emission at 440 nm and its use in Light-emitting Electrochemical Cells (LECs) was reported.
Journal ArticleDOI
Recent Advances on Metal-Based Near-Infrared and Infrared Emitting OLEDs.
TL;DR: In this review, an overview of the different metal complexes used in OLEDs and enabling to get an infrared emission is provided.
Journal ArticleDOI
Synthesis, Characterization, and Photophysical and Electroluminescent Properties of Blue-Emitting Cationic Iridium(III) Complexes Bearing Nonconjugated Ligands
TL;DR: It is shown that the electronic transition dipoles of cationic iridium complexes 1 and 2 are mainly confined to cyclometalated ligands and those of complex 3 are confined to all of the ligands because of the high LUMO energy level of dfppz.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.
Journal ArticleDOI
The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TL;DR: In this paper, a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals, was developed and implemented.
Related Papers (5)
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more