Theoretical Studies on Photophysical Properties of the 2-Phenylpyridine Iridium(Ⅲ) Complex and Its Derivatives

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (4): 777.

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Theoretical Studies on Photophysical Properties of the 2-Phenylpyridine Iridium(Ⅲ) Complex and Its Derivatives

WU Qing-Xiu¹, SHI Li-Li¹, ZHAO Shan-Shan¹,WU Shui-Xing¹, LIAO Yi^1,2*, SU Zhong-Min^1*

1. Institute of Functional Material Chemistry, College of Chemistry, Northeast Normal University, Changchun 130024, China;
2. College of Chemistry, Capital Normal University, Beijing 100048, China

Received:2009-07-07 Online:2010-04-10 Published:2010-04-10
Contact: LIAO Yi. E-mail: liaoy271@nenu.edu.cn; SU Zhong-Min. E-mail: zmsu@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 20703008)、“长江学者和创新团队发展计划”项目(批准号: IRT0714)、国家“九七三”计划项目(批准号: 2009CB623605)和吉林大学超分子结构与材料国家重点实验室开放课题基金资助.

Abstract

Abstract:

A series of iridium(Ⅲ) complexes(C^N)₂Ir(acac) [C^N=ppy, 1; C^N=npy, 2; C^N=pq, 3; C^N=bzq, 4; ppy=2-phenylpyridine, npy=2-naphthalene-1-ylpyridine, pq= 2-phenylquinoline, bzq=benzoquinoline, acac=acetoylacetonate] was investigated theoretically to probe their electronic structures and spectroscopic properties. Their ground and excited state geometries were fully optimized at B3PW91/LANL2DZ and UB3PW91/LANL2DZ levels, respectively. Then, by means of the TD-DFT method, the absorption and emission spectra of complexes 1—4 were calculated on the basis of the optimized ground and excited states geometries, respectively. The calculated results show that the position of phenyl group on the 2-phenylpyridine will decrease the energy gap to different extent, while the absorption and emission spectra of complexes 2, 3 and 4 are bathochromic shifted compared with complex 1. In addition, the addition of phenyl group on the pyridine significantly influences the absorption spectra. And the low lying absorption energies are in the order 1<2<4<3, but the emission spectra are in the order 1<4<3<2. The repulsion between the C6—H and C9—H of the complex 2 reduces the π-conjugation effect, which greatly affects its geometry rela-xation between the ground and excited states, which results in the large Stokes shift.

Key words: Iridium(Ⅲ) complex; 2-Phenylpyridine; Absorption spectrum; Emission spectrum; Time dependent density functional theory(TD-DFT)

TrendMD:

WU Qing-Xiu, SHI Li-Li, ZHAO Shan-Shan,WU Shui-Xing, LIAO Yi*, SU Zhong-Min. Theoretical Studies on Photophysical Properties of the 2-Phenylpyridine Iridium(Ⅲ) Complex and Its Derivatives[J]. Chem. J. Chinese Universities, 2010, 31(4): 777.

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Theoretical Studies on Photophysical Properties of the 2-Phenylpyridine Iridium(Ⅲ) Complex and Its Derivatives

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