Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands

	Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands
	Shang XH ; Liu YQ ; Qu XC ; Wu ZJ
刊名	journal of luminescence
	2013
卷号	143 页码:402-408
关键词	DENSITY-FUNCTIONAL THEORY LIGHT-EMITTING-DIODES EFFECTIVE CORE POTENTIALS MOLECULAR CALCULATIONS EXCITATION-ENERGIES SPECTRAL PROPERTIES IR(III) COMPLEXES CHARGE-TRANSFER EXCITED-STATES EFFICIENCY
ISSN号	0022-2313
通讯作者	wu zj
中文摘要	we report a quantum-chemical study on the electronic structures and optical properties of two series of heteroleptic iridium(iii) complexes [(dfb-pz)(2)ir((nn)-n-boolean and+sub)], [dfb-pz=2,4-difluorobenzyl-n-pyrazole, sub indicates substituent group, (nn)-n-boolean and+sub=tphppz=4-tert-butyl-2-(5-phenyl-[1,2,4]triazol-3-yl)-pyridine (la), tmppz=4-tert-butyl-2-(5-methyl-[1,2,4]triazol-3-yl)-pyridine (1b), fphppz=4-fluoro-phenyl-5-(2-pyridyl)pyrazole (1c), and fmphppz=4-trifluoromehtyl-phenyl-5-(2-pyridyl)pyrazole (1d)]; with [((cn)-n-boolean and +sub)(2)ir(fppz)], [(cn)-n-boolean and=b-pz=benzyl-n-pyrazole, fppz=3-trifluoromethyl-5-(2-pyridyl)pyrazole, (cn)-n-boolean and +sub=dfb-pz=2,4-difluorobenzyl-n-pyrazole (2a), tfmfb-pz=2-trifluoromethyl-5-fluorobenzyl-n-pyrazole (2b), phb-pz=3-phenyl-benzyl-n-pyrazole (2c), and dfphb-pz=3-phenyl-2,4-difluorobenzyl-n-pyrazole (2d)]. the calculated results shed light on the reasons of the remarkably manipulated excited-state and electroluminescent properties through substitution effect. the phenyl ring on main ligands can enhance the pi-conjugation of the main ligands moiety and increase the metal-ligand bond strength for 2c and 2d, then enhancing the transition strength. from 1c, 1d, 2c, and 2d, it can also be seen that substituents on the terminal phenyl ring have a slight effect on the excited energy because the distance between the substituents and the ancillary (or main) ligand is interrupted by the phenyl moiety. the calculated absorption and luminescence properties of the four complexes 1a, 1b, 2a, and 2b are compared with the available experimental data and a good agreement is obtained. furthermore, the assumed complex 1c, 2c, and 2d possess better charge transfer abilities and more balanced charge transfer rates. the designed complexes 2c and 2d are potential candidates for blue phosphorescent materials. (c) 2013 elsevier b.v. all rights reserved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000323912400064
公开日期	2014-04-15
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/49521]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Shang XH,Liu YQ,Qu XC,et al. Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands[J]. journal of luminescence,2013,143:402-408.
APA	Shang XH,Liu YQ,Qu XC,&Wu ZJ.(2013).Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands.journal of luminescence,143,402-408.
MLA	Shang XH,et al."Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands".journal of luminescence 143(2013):402-408.