Journal ArticleDOI
Synthesis, Structure, and Characterization of Dinuclear Copper(I) Halide Complexes with P^N Ligands Featuring Exciting Photoluminescence Properties
Daniel M. Zink,Michael Bächle,Thomas Baumann,Martin Nieger,Michael Kühn,Cong Wang,Wim Klopper,Uwe Monkowius,Thomas Hofbeck,Hartmut Yersin,Stefan Bräse +10 more
TLDR
A series of highly luminescent dinuclear copper(I) complexes has been synthesized in good yields using a modular ligand system of easily accessible diphenylphosphinopyridine-type P^N ligands, revealing a dinuclear complex structure with a butterfly-shaped metal-halide core.Abstract:
A series of highly luminescent dinuclear copper(I) complexes has been synthesized in good yields using a modular ligand system of easily accessible diphenylphosphinopyridine-type P^N ligands. Characterization of these complexes via X-ray crystallographic studies and elemental analysis revealed a dinuclear complex structure with a butterfly-shaped metal-halide core. The complexes feature emission covering the visible spectrum from blue to red together with high quantum yields up to 96%. Density functional theory calculations show that the HOMO consists mainly of orbitals of both the metal core and the bridging halides, while the LUMO resides dominantly on the heterocyclic part of the P^N ligands. Therefore, modification of the heterocyclic moiety of the bridging ligand allows for systematic tuning of the luminescence wavelength. By increasing the aromatic system of the N-heterocycle or through functionalization of the pyridyl moiety, complexes with emission maxima from 481 to 713 nm are obtained. For a rep...read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics
Ye Tao,Kai Yuan,Ting Chen,Peng Xu,Huanhuan Li,Runfeng Chen,Chao Zheng,Lei Zhang,Wei Huang,Wei Huang +9 more
TL;DR: An overview of the quick development in TADF mechanisms, materials, and applications is presented, with a particular emphasis on their different types of metal-organic complexes, D-A molecules, and fullerenes.
Journal ArticleDOI
Light-Emitting Self-Assembled Materials Based on d(8) and d(10) Transition Metal Complexes.
Journal ArticleDOI
Anthraquinone-Based Intramolecular Charge-Transfer Compounds: Computational Molecular Design, Thermally Activated Delayed Fluorescence, and Highly Efficient Red Electroluminescence
Qisheng Zhang,H. Kuwabara,William J. Potscavage,Shuping Huang,Yasuhiro Hatae,Takumi Shibata,Chihaya Adachi +6 more
TL;DR: It is demonstrated that increasing the distance between donor (D) and acceptor (A) in intramolecular-charge-transfer molecules is a promising strategy for simultaneously achieving small ΔE(ST) and large k(F), which is in good agreement with those predicted by corrected time-dependent density functional theory.
Journal ArticleDOI
Cu(I) complexes – Thermally activated delayed fluorescence. Photophysical approach and material design
TL;DR: In this article, the TADF mechanism was introduced and crucial parameters that are necessary to optimize materials' properties, in particular, with respect to short emission decay times and high quantum yields at ambient temperature.
References
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Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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A short history of SHELX
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.