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. 2020 Apr 1;13(7):1617.
doi: 10.3390/ma13071617.

Detailed Molecular and Structural Analysis of Dual Emitter IrQ(ppy) 2 Complex

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Free PMC article

Detailed Molecular and Structural Analysis of Dual Emitter IrQ(ppy) 2 Complex

Iulia Corina Ciobotaru et al. Materials (Basel). .
Free PMC article

Abstract

The molecular structure of the 8-hydroxyquinoline-bis (2-phenylpyridyl) iridium (IrQ(ppy)2) dual emitter organometallic compound is determined based on detailed 1D and 2D nuclear magnetic resonance (NMR), to identify metal-ligands coordination, isomerization and chemical yield of the desired compound. Meanwhile, the extended X-ray absorption fine structure (EXAFS) was used to determine the interatomic distances around the iridium ion. From the NMR results, this compound IrQ(ppy)2 exhibits a trans isomerization with a distribution of coordinated N-atoms in a similar way to facial Ir(ppy)3. The EXAFS measurements confirm the structural model of the IrQ(ppy)2 compound where the oxygen atoms from the quinoline ligands induce the splitting of the next-nearest neighboring C in the second shell of the Ir3+ ions. The high-performance liquid chromatography (HPLC), as a part of the detailed molecular analysis, confirms the purity of the desired IrQ(ppy)2 organometallic compound as being more than 95%, together with the progress of the chemical reactions towards the final compound. The theoretical model of the IrQ(ppy)2, concerning the expected bond lengths, is compared with the structural model from the EXAFS and XRD measurements.

Keywords: 2D NMR; EXAFS; carbon analysis; molecular structure; organometallic compound.

Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Synthesis route of IrQ(ppy)2.
Figure 2
Figure 2
X-ray absorption spectra of the IrQ(ppy)2 organometallic compounds.
Figure 3
Figure 3
Extended X-ray absorption fine structure EXAFS k3χ(k) spectra of IrQ(ppy)2 experiments.
Figure 4
Figure 4
EXAFS FEFF9 calculations of IrQ(ppy)2.
Figure 5
Figure 5
High-performance liquid chromatography (HPLC) analysis of IrQ(ppy)2, dimer and ligands at (a) 261 and (b) 403 nm.
Figure 6
Figure 6
Nuclear magnetic resonance (1H NMR) spectra of 2-phenylpyridine, dimer and complex.
Figure 7
Figure 7
Vital NOESY correlations of IrQ(ppy)2.
Figure 8
Figure 8
XRD patterns of the IrQ(ppy)2 powder.

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