Computational Prediction for Emission Energy of Iridium (III) Complexes Based on TDDFT Calculations Using Exchange-correlation Functionals Containing Various HF Exchange Percentages

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2015 Jan 27

PMID 25620419

Citations 3

Authors

Shengxian Xu

Jinglan Wang

Hongying Xia

Feng Zhao

Yibo Wang

Affiliations

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Abstract

The accurate prediction for the emission energies of the phosphorescent Ir (III) complexes is very useful for the realizing of full-color displays and large-area solid-state lighting in OLED fields. Quantum chemistry calculations based on TDDFT methods are most widely used to directly compute the triplet vertical excitation energies, yet sometimes the universality of these calculations can be limited because of the lack of experimental data for the relative family of structural analogues. In this letter, 16 literature emission energies at low temperature are linearly correlated with their theoretical values computed by TDDFT using exchange-correlation functionals containing various HF exchange percentage with the relation of E exp (em) = 1.2Ē calc (em). The relation is proven to be robust across a wide range of structures for Ir (III) complexes. These theoretical studies should be expected to provide some guides for the design and synthesis of efficient emitting materials.

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References

Baranoff E, Bolink H, Constable E, Delgado M, Haussinger D, Housecroft C . Tuning the photophysical properties of cationic iridium(III) complexes containing cyclometallated 1-(2,4-difluorophenyl)-1H-pyrazole through functionalized 2,2'-bipyridine ligands: blue but not blue enough. Dalton Trans. 2012; 42(4):1073-87. DOI: 10.1039/c2dt32160b. View

Hanson K, Tamayo A, Diev V, Whited M, Djurovich P, Thompson M . Efficient dipyrrin-centered phosphorescence at room temperature from bis-cyclometalated iridium(III) dipyrrinato complexes. Inorg Chem. 2010; 49(13):6077-84. DOI: 10.1021/ic100633w. View

Zalis S, Ben Amor N, Daniel C . Influence of the halogen ligand on the near-UV-visible spectrum of [Ru(X)(Me)(CO)2(alpha-diimine)] (X = Cl, I; alpha-diimine = Me-DAB, iPr-DAB; DAB = 1,4-diaza-1,3-butadiene): an ab initio and TD-DFT analysis. Inorg Chem. 2004; 43(25):7978-85. DOI: 10.1021/ic049464e. View

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

Fernandez-Hernandez J, Beltran J, Lemaur V, Galvez-Lopez M, Chien C, Polo F . Iridium(III) emitters based on 1,4-disubstituted-1H-1,2,3-triazoles as cyclometalating ligand: synthesis, characterization, and electroluminescent devices. Inorg Chem. 2013; 52(4):1812-24. DOI: 10.1021/ic3018419. View

Si Y, Sun X, Liu Y, Qu X, Wang Y, Wu Z . A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine-silanolate ligands. Dalton Trans. 2013; 43(2):714-21. DOI: 10.1039/c3dt52273c. View

Stendardo E, Avila Ferrer F, Santoro F, Improta R . Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations. J Chem Theory Comput. 2015; 8(11):4483-93. DOI: 10.1021/ct300664d. View

Shang X, Wan N, Han D, Zhang G . A theoretical study on the injection, transport, absorption and phosphorescence properties of heteroleptic iridium(III) complexes with different ancillary ligands. Photochem Photobiol Sci. 2014; 13(3):574-82. DOI: 10.1039/c3pp50394a. View

Bruce D, Richter M . Green electrochemiluminescence from ortho-metalated tris(2-phenylpyridine)iridium(III). Anal Chem. 2002; 74(6):1340-2. DOI: 10.1021/ac0111513. View

10.

Guillon T, Boggio-Pasqua M, Alary F, Heully J, Lebon E, Sutra P . Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3). Inorg Chem. 2010; 49(19):8862-72. DOI: 10.1021/ic1009863. View

11.

Lu K, Chou H, Hsieh C, Yang Y, Tsai H, Tsai H . Wide-range color tuning of iridium biscarbene complexes from blue to red by different N⁁N ligands: an alternative route for adjusting the emission colors. Adv Mater. 2011; 23(42):4933-7. DOI: 10.1002/adma.201102886. View

12.

Di Censo D, Fantacci S, De Angelis F, Klein C, Evans N, Kalyanasundaram K . Synthesis, characterization, and DFT/TD-DFT calculations of highly phosphorescent blue light-emitting anionic iridium complexes. Inorg Chem. 2008; 47(3):980-9. DOI: 10.1021/ic701814h. View

13.

Obara S, Itabashi M, Okuda F, Tamaki S, Tanabe Y, Ishii Y . Highly phosphorescent iridium complexes containing both tridentate bis(benzimidazolyl)-benzene or -pyridine and bidentate phenylpyridine: synthesis, photophysical properties, and theoretical study of Ir-bis(benzimidazolyl)benzene complex. Inorg Chem. 2006; 45(22):8907-21. DOI: 10.1021/ic060796o. View

14.

Chang C, Cheng Y, Chi Y, Chiu Y, Lin C, Lee G . Highly efficient blue-emitting iridium(III) carbene complexes and phosphorescent OLEDs. Angew Chem Int Ed Engl. 2008; 47(24):4542-5. DOI: 10.1002/anie.200800748. View

15.

Schultz N, Zhao Y, Truhlar D . Density functionals for inorganometallic and organometallic chemistry. J Phys Chem A. 2005; 109(49):11127-43. DOI: 10.1021/jp0539223. View

16.

Alary F, Heully J, Bijeire L, Vicendo P . Is the 3MLCT the only photoreactive state of polypyridyl complexes?. Inorg Chem. 2007; 46(8):3154-65. DOI: 10.1021/ic062193i. View

17.

Schneidenbach D, Ammermann S, Debeaux M, Freund A, Zollner M, Daniliuc C . Efficient and long-time stable red iridium(III) complexes for organic light-emitting diodes based on quinoxaline ligands. Inorg Chem. 2009; 49(2):397-406. DOI: 10.1021/ic9009898. View

18.

Deaton J, Young R, Lenhard J, Rajeswaran M, Huo S . Photophysical properties of the series fac- and mer-(1-phenylisoquinolinato-N∧C2')(x)(2-phenylpyridinato-N∧C2')(3-x)iridium(III) (x = 1-3). Inorg Chem. 2010; 49(20):9151-61. DOI: 10.1021/ic1002594. View

19.

Lee , Yang , PARR . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter. 1988; 37(2):785-789. DOI: 10.1103/physrevb.37.785. View

20.

Zanoni K, Kariyazaki B, Ito A, Brennaman M, Meyer T, Murakami Iha N . Blue-green iridium(III) emitter and comprehensive photophysical elucidation of heteroleptic cyclometalated iridium(III) complexes. Inorg Chem. 2014; 53(8):4089-99. DOI: 10.1021/ic500070s. View