fac-Ir(ppy)3: Structures in the Gas-Phase and of a New Solid Modification

被引：33

作者：

Berger, Raphael J. F. ^{[1
]}

Stammler, Hans-Georg ^{[1
]}

Neumann, Beate ^{[1
]}

Mitzel, Norbert W. ^{[1
]}

机构：

[1] Univ Bielefeld, Fak Chem, D-33615 Bielefeld, Germany

来源：

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | 2010年 / 11期

关键词：

Iridium; OLED; Structure determination; Gas electron diffraction; AB-INITIO CALCULATIONS; MOLECULAR-STRUCTURES;

D O I：

10.1002/ejic.201000125

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure of fac-Ir(ppy)(3) has been determined in the gas phase by means of electron diffraction. A new modification (space group P (4) over bar2(1)c) has been obtained by sublimation of the compound at 385 degrees C and its structure been determined by X-ray diffraction. Concerning the importance of fac-Ir(ppy)(3) as triplet emitter in OLED devices, and the fact that the relevant layers most of these are generated via gas phase deposition techniques the new structures are of high relevance. They mark an improvement to an earlier solid-state structure determination of a monoclinic modification yielded by crystallisation from solution. Selected structural parameters are (gas/solid): Ir1-C8 2.033(6)72.016(2) angstrom, Ir1-N2 2.158(7)/2.130(2) angstrom; N2-Ir1-N2b 98(1)degrees/94 (2)degrees, C8-Ir1-C8b 93(1)degrees/94(2)degrees.

引用

页码：1613 / 1617

页数：5

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