The effect of substituted pyridine ring in the ancillary group on the electronic structures and phosphorescent properties for Ir(III) complexes from a theoretical viewpoint

Han, Deming; Zhao, Lihui; Pang, Chunying; Zhao, Henan

doi:10.1016/j.poly.2017.01.026

Cited by 7 publications

(5 citation statements)

References 33 publications

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“…The performance of a LEC device can be determined by the proper balance between injection/transport of holes and electrons, that determine the luminance, turn on time, and lifetime of the device . To evaluate the energy barrier for the injection of holes and electrons, the ionization potential (IP) and electronic affinity (EA) thermodynamic parameters, respectively, are analyzed . The small IP values can be associated with a favored hole injection from the anode into the luminescent material, while large EA values could be indicating an easy injection of electrons from the cathode into the iTMC .…”

Section: Resultsmentioning

confidence: 99%

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Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Dreyse

Santander-Nelli

Zamorano

et al. 2020

Int J of Quantum Chemistry

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Dppz-based Ir(III) complexes show a competition between dark and bright excited states. Paulina Dreyse and colleagues in e26167 used DFT/TD-DFT to determine geometrical and photophysical properties, and the possible applicability of these systems as new luminescent materials in Light Emitting Electrochemical Cells (LECs). The study found an improved radiative decay (bright) in presence of electron-donor substituents.

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Section: Resultsmentioning

confidence: 99%

“…Ionization potentials (IP), electron affinities (EA), and hole/electron reorganization energies were obtained by the differences between the total energies of the molecular system in its fundamental state and with one more electron or one less electron …”

Section: Computational Detailsmentioning

confidence: 99%

Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Dreyse

Santander-Nelli

Zamorano

et al. 2020

Int J of Quantum Chemistry

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“…[11] The ionization potentials (IP), the electron affinities (EA), and the hole/electron reorganization energies were obtained by the differences between the total energies of the molecular system in its fundamental state and with one more electron or one less electron. [19] The wavefunction analyses were performed in the Multiwfn 3.4 code. [20]…”

Section: Computational Detailsmentioning

confidence: 99%

Comparative Study of New A₃ and A₂B Aluminum Corroles by Absorption and Charge Transport Properties

Salas,

Sanhueza,

Dreyse

2024

ChemistrySelect

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New materials for applications in energy conversion systems as solar cells or lighting devices, avoiding expensive and scarce metals is desirable, therefore, aluminum corroles appear as alternative, since these compounds are relatively less expensive, and the electronic modulation appears as an interesting tuning to achieve good performance in optical devices. In this sense, this research presents a theoretical study of new aluminum corroles containing electron‐withdrawing substituents on the meso‐carbons of the macrocycle. The first family of corroles comprises three A3 structures (AlCo1, AlCo2 and AlCo3) that contain NO2‐phenyl and CF3‐phenyl substituents, and the second family comprises three A2B structures (AlCo4, AlCo5 and AlCo6) with a pyrenyl substituent on the 10 meso‐carbon. All the calculations were obtained by Density Functional Theory using B3LYP functional and 6‐31G(d,p) basis set for all atoms evaluating their geometrical parameters, absorption properties and injection/transport charge transfer processes. The results show that the corroles have strong absorption processes extended from blue to near infrared region, being favored the absorption shifted to red in A2B structures and with para NO2‐phenyl substituents. Furthermore, the calculated charge transfer processes showed interesting values demonstrating that these macrocyclic compounds could be useful for optoelectronic applications such as solar cells or lighting devices.

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“…The photophysical properties of such functionalized dyes can be analysed using well established TD‐DFT method [7,21,22] . The effect of the functionalizing constituent of Rz and derivatives is investigated to determine the fluorescence character of the dyes, through the effective shifting of HOMO‐LUMO levels, and thereby the energy gap [23] . Estimation of the appropriate first order hyperpolarizability value with the help of second harmonic generation (SHG) [24,25] method has been used for the prediction of non‐linear optical (NLO) property ( β 0 ) of the functionalized dyes.…”

Section: Introductionmentioning

confidence: 99%

“…[7,21,22] The effect of the functionalizing constituent of Rz and derivatives is investigated to determine the fluorescence character of the dyes, through the effective shifting of HOMO-LUMO levels, and thereby the energy gap. [23] Estimation of the appropriate first order hyperpolarizability value with the help of second harmonic generation (SHG) [24,25] method has been used for the prediction of non-linear optical (NLO) property (β 0 ) of the functionalized dyes. Based on the theoretical prediction, this molecular design methodology will strongly alter all the reactivity parameters, which will be immensely helpful in designing optoelectronic devices based on these dyes.…”

Section: Introductionmentioning

confidence: 99%

Anti‐Stokes Fluorescence and Nonlinear Optical Properties of the Functionalized Phenoxazine‐based Dye: A computational study

Kuniyil

Padmanaban

2021

ChemistrySelect

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Tuning of electronic, photophysical and nonlinear optical (NLO) properties of the phenoxazin‐3‐one dye, resazurin (Rz), is here attempted through functionalization by employing the electron‐donating and electron‐withdrawing groups. Density functional theory (DFT) and time‐dependent DFT calculations were performed for the purpose. Examining the absorption‐emission spectra, featuring an intense band (ππ*) followed by a weak band (nπ*), of the functionalized dye derivatives reveal the Stokes shift, and relatively a large shift is found for the cyano‐functionalized Rz molecules. Surprisingly, the 2‐mono‐cyanoresazurin shows the anti‐Stokes fluorescence (ASF) emission induced by the hot‐band absorption, and at the other end, the weak absorption band associated to the charge transfer nπ* transition of the nitro‐functionalized molecules is being quenched. Radiative lifetime analysis infers that the pull‐type functionalized molecules decay slowly whereas the push‐type shows the high emission rate. The structure‐property relations between the molecular parameters were also discussed. Tuning the NLO properties infers that the pull‐type group exhibits significantly high hyperpolarizabilities (for cyano‐) whereas the push‐type exhibits relatively small β‐value (for amino‐) when compared the standard NLO molecule. Here, the tetra‐functionalized‐Rz molecules may act as promising candidates for NLO applications, and also probing their ASF emission further unfolds the bio‐applications.

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The effect of substituted pyridine ring in the ancillary group on the electronic structures and phosphorescent properties for Ir(III) complexes from a theoretical viewpoint

Cited by 7 publications

References 33 publications

Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Comparative Study of New A₃ and A₂B Aluminum Corroles by Absorption and Charge Transport Properties

Anti‐Stokes Fluorescence and Nonlinear Optical Properties of the Functionalized Phenoxazine‐based Dye: A computational study

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The effect of substituted pyridine ring in the ancillary group on the electronic structures and phosphorescent properties for Ir(III) complexes from a theoretical viewpoint

Cited by 7 publications

References 33 publications

Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Comparative Study of New A3 and A2B Aluminum Corroles by Absorption and Charge Transport Properties

Anti‐Stokes Fluorescence and Nonlinear Optical Properties of the Functionalized Phenoxazine‐based Dye: A computational study

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Comparative Study of New A₃ and A₂B Aluminum Corroles by Absorption and Charge Transport Properties