Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

Гусев, А. Н.; Кискин, М. А.; Braga, Elena; Chapran, Marian; Wiosna-Sałyga, Gabriela; Baryshnikov, Gleb V.; Минаева, В. А.; Минаев, Б. Ф.; Ivaniuk, Khrystyna; Stakhira, Pavlo; Ågren, Hans; Linert, Wolfgang

doi:10.1021/acs.jpcc.9b02171

Cited by 60 publications

(42 citation statements)

References 69 publications

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“…According to Machi's recent classification, the bond critical point descriptors related to the four Zn-ligand bonds in the central coordination center are consistent with the existence of coordinate and/or dative Zn-ligand bonds (Table 4, Figure 6). The calculated topological parameters were coherent with the previously reported data for zinc complexes [97][98][99][100]. In such bonds, the V BCP /G BCP ratio indicates to the intermediate bond system (1 < V BCP /G BCP < 2); conferring to the previously described classification of Bianchi et al, it should be additional to those Zn-ligand bonds that unveil lower electron density values (0.09 < ρ(r) < 0.13 a.u.)…”

Section: Quantum Theory Of Atoms In Molecules (Qtaim) Analysissupporting

confidence: 90%

Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation

et al. 2020

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The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies. In the complex, Zn (II) was placed in the inner N2O2 compartment of the salen scaffold in square planar geometry and crystallized in the monoclinic space group P21/n. DFT and TDDFT calculations were performed to reproduce the experimentally observed structural and spectroscopic (IR and UV–vis) findings. The bonding of the Zn(II) framework in the [Zn(sal)](H2O) complex was explored in depth. The theoretical approaches employed were perturbation theory within the context of the natural bond orbital (NBO) framework, and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) analysis. The study begins by delineating the difference between the NBO and QTAIM approaches. This paper thus exhibits the supportive nature of NBO theory and QTAIM in discussion of the bonding in the [Zn(sal)](H2O) complex, when both the methodologies are used in combination.

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Section: Quantum Theory Of Atoms In Molecules (Qtaim) Analysissupporting

confidence: 90%

Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation

et al. 2020

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“…This leads to the important conclusion that the photophysical nature of these new bidentate azomethine ligands is such that it prevents the formation of exciplex and excimer states, unlike other known metal–organic zinc(II) complexes. [ 18 ]…”

Section: Resultsmentioning

confidence: 99%

Synthesis, structure, and photoluminescent and electroluminescent properties of zinc(II) complexes with bidentate azomethine ligands

Бурлов

Власенко

Koshchienko

et al. 2020

Applied Organom Chemis

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New Zn(II) complexes of bidentate Schiff base ligands were synthesized and characterized by 1H NMR, IR spectroscopy, and elemental analysis. The single‐crystal X‐ray diffraction study revealed that all compounds can be represented as mononuclear zinc(II) complexes with two bidentate organic ligands coordinated to the central metal atom by two oxygen and two nitrogen atoms. The photophysical properties of the complexes were investigated by UV–vis and photoluminescence spectroscopy in dimethyl sulfoxide (DMSO) solutions. It was found that the positions of maxima of the long‐wavelength absorption bands and photoluminescence depend strongly on the substituent in the aldehyde and amine fragments. The nature of the bands of electronic absorption spectra in DMSO solutions was interpreted using the results of quantum chemical calculations in the time‐dependent density functional theory (TD‐DFT) approximation. The light emission performance of the complexes in organic light‐emitting diodes was investigated. The electroluminescence (EL) spectra maxima of all three complexes are located in the visible range from 470 to 550 nm. The absence of additional spectral maxima or shoulders in the EL bands means that neither exciplex nor excimer states form, and the observed EL bands are due to the intrinsic radiation of the zinc(II) complexes. EQEs were measured for these three complexes. The maximum value, close to 3%, was obtained in the case of a structure with a maximal brightness of 8000 cd m−2 at 17 V.

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“…Among the promising optical materials, zinc complexes have been especially important because of the simplicity in their synthesis procedures, wide range of emission maximum position and low cost of zinc in comparison with platinum metals and f-elements. Extensive research work in recent decades has led to the preparation of a number of new zinc complexes containing organic ligands [ 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ], which have been used as emitters and electron transporters in OLED research. The molecular design and synthesis of new organic ligands are among the main approaches for the construction of zinc complexes with controllable luminescent properties.…”

Section: Introductionmentioning

confidence: 99%

“…The molecular design and synthesis of new organic ligands are among the main approaches for the construction of zinc complexes with controllable luminescent properties. Among the large number of zinc complexes azomethine ligands proved to be excellent candidates for the development of new luminescent material due to the ease of introduction and targeted variation of type and position of substituents [ 16 , 17 , 18 , 19 , 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Photoluminescence and Electrical Study of Pyrazolone-Based Azomethine Ligand Zn(II) Complexes

Гусев¹,

Braga²,

Tyutyunik³

et al. 2020

Materials

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New luminescent zinc complexes were obtained by reaction of pyrazolone-based azomethine ligands with Zn(CH3COO)2·2H2O. Complexes fully characterized by elemental analysis, FTIR, ES–MS, NMR, and single crystal X-ray analysis. Title complexes in the solid state demonstrate tunable luminescence from blue to orange by varying of substituents on the aromatic ring. Quantum yields are in the 0.03 to 0.49 range. TGA data shows that obtained complexes demonstrate high thermal stability and can be used as electroluminescent materials. The electrical properties of the complexes under study were considered in the ITO-Zncomplex-Al “sandwich” structure.

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Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

Cited by 60 publications

References 69 publications

Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation

Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation

Synthesis, structure, and photoluminescent and electroluminescent properties of zinc(II) complexes with bidentate azomethine ligands

Synthesis, Photoluminescence and Electrical Study of Pyrazolone-Based Azomethine Ligand Zn(II) Complexes

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