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Accesses To Electronic Structures And The Excited States Of Blue Luminescent Copper(I) Complexes Containing N-heterocyclic Carbene Ligands: A DFT/TDDFT Exploitation

Qiang Li, Feng Zhao, Shengxian Xu, Hong-ying Xia, Jieqiang Wang, Yibo Wang
Published 2014 · Medicine, Chemistry
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AbstractThe ground electronic states and photophysical properties of three designed Cu(I) complexes [Cu(ImNHC)(POP)]+ (1), [Cu(methyl-ImNHC)(POP)]+ (2), and [Cu(BenzImNHC)(POP)]+ (3); where [ImNHC = 3-methyl-1-(pyridin-2-yl)-1H-imidazol-2-ylidene; methyl-ImNHC = 3-methyl-1-(pyridin-2-ylmethyl)-1H-imidazol-2-ylidene; BenzImNHC = 3-methyl-1-(pyridin-2-yl)-1H-benzimidazol-2-ylidene], have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The results reveal that the presence of the methylene spacer in the NHC ligands has a more direct effect on the distribution of frontier molecular orbitals while the elongation of π conjugation provided by the fused imidazole in the NHC ligands has a negligible effect. The UV–vis absorption spectra of all the complexes are well produced by TD-DFT calculations based on the charge transfer amount calculations and the corresponding band assignments are discussed. Importantly, the triplet energy calculations demonstrated that complex 2 would be a highly efficient blue emitter with the deep-blue of 440 nm. Graphical AbstractAccesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligandsᅟ
This paper references
Highly luminescent Cu complexes for light-emitting electrochemical cells
N Armaroli (2005)
10.1021/ct200308m
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations.
Tangui Le Bahers (2011)
10.1007/S00214-007-0401-8
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals
Yan Zhao (2008)
10.1063/1.103177
Blue light-emitting organic electroluminescent devices
Chihaya Adachi (1990)
10.1039/c3cc42280a
Outstanding luminescence from neutral copper(I) complexes with pyridyl-tetrazolate and phosphine ligands.
Larissa Bergmann (2013)
10.1039/B707398D
Electrophosphorescent homo- and heteroleptic copper(I) complexes prepared from various bis-phosphine ligands.
Omar Moudam (2007)
10.1007/128_2007_128
Photochemistry and Photophysics of Coordination Compounds: Copper
N. Armaroli (2007)
10.7490/F1000RESEARCH.1090077.1
Multiwfn: a multifunctional wavefunction analyzer
Tian Lu (2012)
10.1021/ja3048656
Highly efficient blue phosphorescence from triarylboron-functionalized platinum(II) complexes of N-heterocyclic carbenes.
Zachary M Hudson (2012)
10.1063/1.2831900
Excitation energies in density functional theory: an evaluation and a diagnostic test.
Michael J G Peach (2008)
10.1002/CHIN.201108261
Stable Cyclic Carbenes and Related Species Beyond Diaminocarbenes
Mohand Melaimi (2011)
10.1021/ct400415r
Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.
Shuping Huang (2013)
10.1021/ic4019162
Copper(I) complexes based on five-membered P^N heterocycles: structural diversity linked to exciting luminescence properties.
Daniel M Zink (2013)
10.1080/00268977400100171
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
P. C. Hariharan (1974)
10.1039/b712901g
Stepwise and one-pot syntheses of Ir(III) complexes with imidazolium-based carbene ligands.
Chih-Hsien Chien (2008)
10.1021/ic049464e
Influence of the halogen ligand on the near-UV-visible spectrum of [Ru(X)(Me)(CO)2(α-diimine)] (X = Cl, I; α-diimine = Me-DAB, iPr-DAB; DAB = 1,4-diaza-1,3-butadiene): An ab initio and TD-DFT analysis
Stanislav Záliš (2004)
10.1021/CM4024309
Rational Design of Strongly Blue-Emitting Cuprous Complexes with Thermally Activated Delayed Fluorescence and Application in Solution-Processed OLEDs
Xu-Lin Chen (2013)
10.1016/J.ORGEL.2008.02.016
Blue organic light-emitting diode with improved color purity using 5-naphthyl-spiro[fluorene-7,9′-benzofluorene]
Soon-Ok Jeon (2008)
10.1103/PhysRevLett.77.4884
K+ Emission in Symmetric Heavy Ion Reactions at Subthreshold Energies.
Elmér (1996)
10.1016/j.poly.2003.11.028
Synthesis and characterization of cyclometalated Ir(III) complexes with pyrazolyl ancillary ligands
J. Li (2004)
10.1002/ADFM.200701505
Blue-Emitting Cationic Iridium Complexes with 2-(1H-Pyrazol-1-yl)pyridine as the Ancillary Ligand for Efficient Light-Emitting Electrochemical Cells
Lei Ming He (2008)
10.1063/1.1400076
Endothermic energy transfer: A mechanism for generating very efficient high-energy phosphorescent emission in organic materials
Chihaya Adachi (2001)
10.1021/CM302850W
Phosphoryl/Sulfonyl-Substituted Iridium Complexes as Blue Phosphorescent Emitters for Single-Layer Blue and White Organic Light-Emitting Diodes by Solution Process
Cong Fan (2012)
10.1103/PhysRevLett.52.997
Density-Functional Theory for Time-Dependent Systems
Erich Runge (1984)
10.1007/S00214-007-0310-X
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Y. Zhao (2008)
10.1103/PhysRevLett.78.1396
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
J. Perdew (1997)
10.1021/JP903774G
Realization of High-Energy Emission from [Cu(N−N)(P−P)]+ Complexes for Organic Light-Emitting Diode Applications
Liming Zhang (2009)
10.1021/j100389a010
DREIDING: a generic force field for molecular simulations
Stephen L. Mayo (1990)
10.1063/1.448799
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Hay (1985)
10.1021/ja039556n
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.
A. Dreuw (2004)
10.1002/adma.200502365
Highly Luminescent CuI Complexes for Light-Emitting Electrochemical Cells†
N. Armaroli (2006)
10.1021/JP3030667
Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
I. Ciofini (2012)
10.1039/c2cc31509b
Efficient luminescence from a copper(I) complex doped in organic light-emitting diodes by suppressing C-H vibrational quenching.
Atsushi Wada (2012)
10.1103/PhysRevLett.77.3865
Generalized Gradient Approximation Made Simple.
Perdew (1996)
10.1063/1.1759320
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.
Oleg V. Gritsenko (2004)
10.1063/1.448800
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
W. R. Wadt (1985)
10.1063/1.438197
Improved ab initio effective core potentials for molecular calculations
P. Christiansen (1979)
10.1021/ja012247h
Simple Cu(I) complexes with unprecedented excited-state lifetimes.
D. G. Cuttell (2002)
10.1021/ic051296i
Blue and near-UV phosphorescence from iridium complexes with cyclometalated pyrazolyl or N-heterocyclic carbene ligands.
Tissa Sajoto (2005)
10.1002/anie.200800748
Highly efficient blue-emitting iridium(III) carbene complexes and phosphorescent OLEDs.
Chiung Fang Chang (2008)
a multifunctional wavefunction analyzer
T Lu (2014)



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