Blue phosphorescent Iridium(III) complex. A reaction path on the triplet potential energy surface

被引：54

作者：

Treboux, Gabin ^{[1
]}

Mizukami, Junji ^{[1
]}

Yabe, Masayoshi ^{[1
]}

Nakamura, Shinichiro ^{[1
]}

机构：

[1] Sci & Technol Res Ctr Inc, Mitsubishi Chem Grp, Aoba Ku, Yokohama, Kanagawa 2278502, Japan

来源：

CHEMISTRY LETTERS | 2007年 / 36卷 / 11期

关键词：

D O I：

10.1246/cl.2007.1344

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The potential energy surfaces associated with the triplet electronic state of the Ir(ppZ)(3) and Ir(PPY)(3) cyclometalated complexes, respectively, are calculated using density functional theory [where ppz = 1-phenylpyrazolyl-NC2', ppy = 2-phenylpyridyl]. Both surfaces present a metal-to-ligand charger-transfer energy minimum and a ligand-field energy minimum, connected by a chemical path involving only the rotation of one pyrazolyl or pyridyl group. Unlike lr(PPY)(3), the lowest energy minimum of lr(ppZ)(3) is the ligand-field state.

引用

页码：1344 / 1345

页数：2

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