Theoretical studies on the spectroscopic properties of N,N′-bis (salicylidene)-1,2-ethylenediaminePt (II) complexes

被引：0

作者：

Zhou Xin ^{[1
]}

Meng Xuan-Yu ^{[1
]}

Li Ming-Xia ^{[2
]}

Pan Qing-Jiang ^{[2
]}

Zhang Hong-Xing ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Heilongiiang Univ, Sch Chem & Mat Sci, Haerbin 150080, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2008年 / 29卷 / 06期

关键词：

luminescent Pt(II) complex; charge transfer; excited state; ab initio calculations; density functional theory(DTT);

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structures and spectroscopic properties of N, N -bis (salicylidene)-1,2-ethylene-diamine(H2salen)Pt(II) complexes were calculated with the DFT/Lanl2dz method owing to its potential application on the OLEDs. The calculation results were comparable with the experimental ones and can be used to predict some experimental phenomena. The calculation reveals that both the lowest-energy absorption and triplet phosphorescence arise from the mixed transitions of [L (Phenoxide lone pair) ->pi* (imine)] (LLCT) and [Pt(5d)->pi* (Schiff base)] ( MLCT). Furthermore, our calculations determined the tniplet-excited geometrical structure for the complex, providing a straightforward view for experiment. No obvious solvatochromic effect was observed in the absorption and emission spectra in our calculation, indicating that the spectra wavelengths are independent of the solvent polarity.

引用

页码：1239 / 1242

页数：4

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