TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

doi:10.1007/s40242-013-2138-3

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (2): 361-365.doi: 10.1007/s40242-013-2138-3

TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

ZHAO Shan-shan, SHI Li-li, SU Zhong-min, GENG Yun, ZHAO Liang

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

收稿日期:2012-04-06 修回日期:2012-08-13 出版日期:2013-04-01 发布日期:2013-03-20
通讯作者: SU Zhong-min E-mail:zmsu@nenu.edu.cn
基金资助:
Supported by the National Basic Research Program of China(No.2009CB623605) and the National Natural Science Foundation of China(Nos.20903020, 21131001).

TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

ZHAO Shan-shan, SHI Li-li, SU Zhong-min, GENG Yun, ZHAO Liang

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received:2012-04-06 Revised:2012-08-13 Online:2013-04-01 Published:2013-03-20
Supported by:
Supported by the National Basic Research Program of China(No.2009CB623605) and the National Natural Science Foundation of China(Nos.20903020, 21131001).

摘要/Abstract

摘要：

The molecular structures of the ground and the lowest triplet states for a series of Pt(II) complexes PtLCl(1)[L=6-(2-hydroxyphenyl)-2,2′-bipyridine], Pt(pp)₂[pp=2-(2-hydroxyphenyl)pyridine](2), PtbpyCl₂(bpy=2,2′- bipyridine)(3), and the free tridentate L ligand(4) were optimized by the density functional theory B3LYP and UB3LYP methods, respectively. On the basis of optimized geometries, the spectral properties were investigated with time-dependent density functional theory(TD-DFT). In comparison with those of complexes 2 and 3, the more rigid structure of complex 1 together with its low rate of the radiationless decay via nonemissive d-d state leads to higher photoluminescence quantum efficiency. And the phosphorescence quantum efficiency of complex 1 can be easily controlled by modifying auxiliary ligands. The introduction of fluorine ligand into complexes can effectively increase the radiation transition rate and decrease the radiationless d-d transition rate, and as a result, a novel complex PtLF(5) might be a good phosphorescent material suitable for organic electronic devices.

关键词: Pt(II) complex, Time-dependent density functional theory(TD-DFT), Optoelectronic property

Abstract:

Key words: Pt(II) complex, Time-dependent density functional theory(TD-DFT), Optoelectronic property

ZHAO Shan-shan, SHI Li-li, SU Zhong-min, GENG Yun, ZHAO Liang. TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups[J]. 高等学校化学研究, 2013, 29(2): 361-365.

参考文献

[1] Welter S., Brunner K., Hofstraat J. W., DeCola L., Nature, 2003, 421, 54

[2] Tsuboyama A., Iwawaki H., Furugori M., Mukaide T., Kamatani J., Igawa S., Moriyama T., Miura S., Takiguchi T., Okada S., Hoshino M., Ueno K., J. Am. Chem. Soc., 2003, 125(42), 12971

[3] Williams J. A. G., Develay S., Rochester D. L., Murphy L., Coord. Chem. Rev., 2008, 252(23), 2596

[4] Tokito S., Iijima T., Tsuzuki T., Sato F., Appl. Phys. Lett., 2003, 83(12), 2459

[5] Su Y. J., Huang H. L., Li C. L., Chien C. H., Tao Y. T., Chou P. T., Datta S., Liu R. S., Adv. Mater., 2003,15(11), 884

[6] Koo C. K., Ho Y. M., Chow C. F., Wah Lam M. H., Lau T. C., Wong W. Y., Inorg. Chem., 2007, 46(9), 3603

[7] Williams J. A. G., Beeby A., Davies E. S., Weinstein J. A., Wilson C., Inorg. Chem., 2003, 42(26), 8609

[8] Koo C. K., Lam B., Leung S. K., Wah Lam M. H., Wong W. Y. A., J. Am. Chem. Soc., 2006, 128(51), 16434

[9] Baldo M. A., O’Brien D. F., You Y., Shoustikov A., Sibley S., Thompson M. E., Forrest S. R., Nature, 1998, 395, 151

[10] Lamansky S., Djurovich P., Murphy D., Abdel-Razzaq F., Lee H. E., Adachi C., Burrows P. E., Forrest S. R., Thompson M. E., J. Am. Chem. Soc., 2001, 123(18), 4304

[11] Adachi C., Baldo M. A., Thompson M. E., Forrest S. R., J. Appl. Phys., 2001, 90(10), 5048

[12] Liang C., Fu H., Lu Y., Li Y. G., Wang E. B., Chem. J. Chinese Universities, 2011, 32(9), 2198

[13] Cocchi M., Virgili D., Fattori V., Williams J. A. G., Kalinowski J.,Appl. Phys. Lett., 2007, 90(2), 23506

[14] Virgili D., Cocchi M., Fattori V., Sabatini C., Kalinowski J., Williams J. A. G.,Chem. Phys. Lett., 2006, 433(1), 145

[15] Kalinowski J., Cocchi M., Virgili D., Tattori V., Williams J. A. G., Adv. Mater., 2007, 19(22), 4000

[16] Lu W., Mi B. X., Chan M. C. W., Hui Z., Che C. M., Zhu N., Lee S. T., J. Am. Chem. Soc., 2004, 126(15), 4958

[17] Lu W., Chui S. S. Y., Ng K. M., Che C. M., Angew. Chem. Int. Ed., 2008,47(24), 4568

[18] Zhou X., Pan Q. J., Xia B. H., Li M. X., Zhang H. X., Tung A. C., J. Phys. Chem. A, 2007, 111(25), 5465

[19] Liu X. D., Feng J. K., Ren A. M., Yang B., Xu H., Chem. J. Chinese Universities, 2008, 29(3), 600

[20] Yip H. K., Cheng L. K., Cheung K. K., Che C. M., J. Chem. Soc. Dalton Trans., 1993, (19), 2933

[21] Brooks J., Babayan Y., Lamansky S., Djurovichi P. I., Ysyba I., Bau R., Yhompson M. E., Inrog. Chem., 2002, 41(12), 3055

[22] Ma B., Li J., Djurovich P. I., Yousufuddin M., Bau R., Yhompson M. E., J. Am. Chem. Soc., 2005, 127(1), 28

[23] Yang C. H., Li S. W., Chi Y., Cheng Y. M., Yeh Y. S., Chou P. T., Lee G. H., Wang G. H., Shu C. F., Inorg. Chem., 2005,44(22), 7770

[24] Chang S. Y., Kavitha J., Li S. W., Hsu C. S., Chi Y., Yeh Y. S., Chou P. T., Lee G. H., Carry A. J., Tao Y. T., Chien C. H., Inorg, Chem., 2006, 45(1), 137

[25] Kwok C. C., Ngai H. M. Y., Chan S. C., Sham I. H. T., Che C. M., Zhu N., Inorg. Chem., 2005, 44(13), 4442

[26] Liao Y., Chen Y. C., Su Z. M., Kan Y. H., Duan H. X., Zhu D. X., Syn. Met., 2003, 137(1-3), 1093

[27] Hua F., Kinayyigit S., Rachford A. A., Shikhova E. A., Goeb S., Cable J. R., Adams C. J., Kirschbaum K., Pinkerton A. A., Castellano F. N., Inorg. Chem., 2007, 46(21), 8771

[28] Rachford A. A., Goeb S., Raymond Z., Castellano F. N., Inorg. Chem., 2008, 47(10), 4348

[29] Rachford A. A., Goeb S., Castellano F. N., J. Am. Chem. Soc., 2008, 130(9), 2766

[30] Goeb S., Rachford A. A., Castellano F. N., Chem. Comm., 2008, (7), 814

[31] Miskowski V. M., Houlding V. H., Inorg. Chem., 1989, 28(8), 1529

[32] Zhou X., Pan Q. J., Xia B. H., Li M. X., Zhang H. X., Tung A. C., J. Phys. Chem. A, 2007, 111(25), 5465

[33] Yang L., Feng J. K., Ren A. M., J. Mol. Struc.(Theochem. ), 2006, 760(1-3), 193

[34] Zhou X., Zhang H. X., Pan Q., Xia B. H., Tang A. C., J. Phys. Chem. A, 2005, 109(39), 8809

[35] Stephens P. J., Devlin F. J., Chabalowski C. F., Frisch M. J., J. Phy. Chem., 1994, 98(45), 11623

[36] Becke A. D., J. Chem. Phys., 1993,98(7), 5648

[37] Becke A. D., Phys. Rev. A, 1988, 38(6), 3098

[38] Lee C. T., Yang W. T., Parr R. G., Phys. Rev. B, 1988, 37(2), 785

[39] Casida M. K., Jamorski C., Casida K. C., Salahub D. R., J. Chem. Phys., 1998, 108(11), 4439

[40] Stratmann R. E., Scuseria G. E., J. Chem. Phys., 1998, 109(19), 8218

[42] Yang Q. Z., Wu L. Z., Wu Z. X., Zhang L. P., Tung C. H., Inorg. Chem., 2002, 41(22), 5653

[43] Michalec J. F., Bejune S. A., Cuttell D. G., Summerton G. C., Gertenbach J. A., Field J. S., Haines R. J., McMillin D. R., Inorg. Chem., 2001, 40(9), 2193

[44] Kan Y. H., Yang G. C., Yang S. Y., Zhang M., Lan Y. Q., Su Z. M., Chem. Phys. Lett., 2006,418(4-6), 302

[45] Sotoyama W., Satoh T., Sato H., Matsuura A., Sawatari N., J. Phys. Chem. A, 2005, 109(43), 9760

TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

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