Electronic Structures and Spectroscopic Properties Studies of Phosphorescent Iridium(Ⅲ) Complexes with Phenylpyrazole Ligands by Density Functional Theory

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (7): 1392.

• Articles • Previous Articles Next Articles

Electronic Structures and Spectroscopic Properties Studies of Phosphorescent Iridium(Ⅲ) Complexes with Phenylpyrazole Ligands by Density Functional Theory

GU Xin¹, ZHANG Hou-Yu^1*, FEI Teng¹, DUAN Gui-Hua¹, MA Yu-Guang^1*, LIU Xiao-Dong²

1. State Key Laboratory of Supramolecular Structure and Materials,
2. College of Chemistry, Jilin University, Changchun 130012, China

Received:2008-07-03 Online:2009-07-10 Published:2009-07-10
Contact: ZHANG Hou-Yu. E-mail: houyuzhang@jlu.edu.cn; MA Yu-Guang. E-mail: ygma@jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20603013)和国家“九七三”计划(批准号: 2009CB623605)资助.

Abstract

Abstract:

The electronic structures and spectroscopic properties ofphosphorescent Ir(Ⅲ) complexes Ir(ppz)₃, Ir(ppz)₂(pic), Ir(ppz)₂(acac) and Ir(ppz)₂(dbm)(ppz=phenylpyrazole, pic=picolinate, acac=Pentane-2,4-dione and dbm=dibenzoylmethane), were investigated theoretically. Density functional theory(DFT) and time dependent DFT calculations were performed on the ground and excited states of the investigated complexes to provide insight into the structural, electronic, and optical properties of these systems. Calculated results testify that ancillary ligands have little influence on the highest occupied molecular orbital(HOMO) and great effect on the lowest unoccupied molecular orbital(LUMO) by lowering the LUMO energy levels dramatically. The transition of Ir(ppz)₃ is attributed to d(Ir)+π(ppz)→π*(ppz); whereas that of Ir(ppz)₂(pic) is related to d(Ir)+π(ppz)→π*(pic); Ir(ppz)₂(acac) and Ir(ppz)₂(dbm) are categorized as d(Ir)+π(acac/dbm)→π*(acac/dbm) charge transfer. Emission color of iridium complexes could be tuned by choosing congruent ancillary ligands.

Key words: Ir complex; Ancillary ligand; Density functional theory; Molecular orbital; Electronic spectrum

TrendMD:

GU Xin, ZHANG Hou-Yu*, FEI Teng, DUAN Gui-Hua, MA Yu-Guang*, LIU Xiao-Dong. Electronic Structures and Spectroscopic Properties Studies of Phosphorescent Iridium(Ⅲ) Complexes with Phenylpyrazole Ligands by Density Functional Theory[J]. Chem. J. Chinese Universities, 2009, 30(7): 1392.

References

[1]Adachi C., Baldo M. A., Forrest S. R., et al.. Appl. Phys. Lett.[J], 2001, 78: 1622—1624
[2]Lamansky S., Djurovich P., Murphy D., et al.. J. Am. Chem. Soc.[J], 2001, 123: 4304—4312
[3]Kwong R. C., Nugent M. R., Michalski L., et al.. Appl. Phys. Lett.[J], 2002, 81: 162—164
[4]Chen F. C., Yang Y.. Appl. Phys. Lett.[J], 2002, 80: 2308—2310
[5]Tokito S., Iijima T., Tsuzuki T., et al.. Appl. Phys. Lett.[J], 2003, 83: 2459—2461
[6]Nazeeruddin M. K., Humphry B. R., Berner D., et al.. J. Am. Chem. Soc.[J], 2003, 125: 8790—8797
[7]Rayabarapu D. K., Paulose B. M. J. S., Duan J. P., et al.. Adv. Mater.[J], 2005, 17: 349—353
[8]Li H. C., Chou P. T., Hu Y. H., et al.. Organometallics[J], 2005, 24: 1329—1335
[9]Li C. L., Su Y. J., Tao Y. T., et al.. Adv. Funct. Mater.[J], 2005, 15: 387—395
[10]Okada S., Okinaka K., Iwawaki H., et al.. Dalton Trans.[J], 2005: 1583—1590
[11]Wong W. Y., Zhou G. J., Yu X. M., et al.. Adv. Funct. Mater.[J], 2006, 16: 838—846
[12]Beeby A., Bettington S., Samuel I. D. W., et al.. J. Mater. Chem.[J], 2003, 13: 80—83
[13]Jung S., Kang Y., Kim H. S., et al.. Eur. J. Inorg. Chem.[J], 2004, 43: 3415—3423
[14]Liang B., Jiang C., Chen Z., et al.. J. Mater. Chem.[J], 2006, 16: 1281—1286
[15]Lee C., Das R. R., Kim J.. Chem. Mater.[J], 2004, 16: 4642—4646
[16]Li J., Djurovich P. I., Alleyne B. D., et al.. Inorg. Chem.[J], 2005, 44: 1713—1727
[17]Takizawa S. Y., Nishida J. I., Tsuzuki T., et al.. Inorg. Chem.[J], 2007, 46: 4308—4319
[18]You Y., Park S. Y.. J. Am. Chem. Soc.[J], 2005, 127: 12438—12439
[19]LIU Xiao-Dong(刘晓冬), FENG Ji-Kang(封继康), REN Ai-Min(任爱民), et al.. Chem. J. Chinese Universities(高等学校化学学报)[J], 2006, 27(11): 2156—2159
[20]Zhao Q., Liu S., Shi M., et al.. Inorg. Chem.[J], 2006, 45: 6152—6160
[21]Hay P. J.. J. Phys. Chem. A[J], 2002, 106: 1634—1641
[22]Yang C. H., Li S. W., Chi Y., et al.. Inorg. Chem.[J], 2005, 44: 7770—7780
[23]LIU Xiao-Dong(刘晓冬), FENG Ji-Kang(封继康), REN Ai-Min(任爱民), et al.. Chem. J. Chinese Universities(高等学校化学学报)[J], 2008, 29(3): 600—604
[24]LI Xiao-Na(李晓娜), FENG Ji-Kang(封继康), REN Ai-Min(任爱民). Chem. J. Chinese Universities(高等学校化学学报)[J], 2008, 29(2): 380—384
[25]Tamayo A. B., Alleyne B. D., Djurovich P. I., et al.. J. Am. Chem. Soc.[J], 2005, 125: 7377—7387
[26]Park N. G., Choi G. C., Lee Y. H., et al.. Curr. Appl. Phys.[J], 2006, 6: 620—626
[27]Frisch M. J., Trucks G. W., Schlegel H. B., et al.. Gaussian 03, Revision B.05[CP], Wallingford CT: Gaussian, Inc., 2004
[28]Fei T., Gu X., Zhang H. Y., et al.. Synth. Met.[J], 2009, 159: 113—118

Electronic Structures and Spectroscopic Properties Studies of Phosphorescent Iridium(Ⅲ) Complexes with Phenylpyrazole Ligands by Density Functional Theory

PDF (PC)

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 0

Recommended Articles

Metrics

Comments