Abstract

The electronic structure and photophysical properties of three iridium(III) complexes bearing tridentate chromophoric chelate have been theoretically studied by using the DFT/TDDFT. The lowest lying singlet→singlet absorptions of all studied complexes are respectively located at 363 nm, 394 nm and 353 nm. The calculated emission wavelengths for all studied complexes are 503 nm, 486 nm and 493 nm, respectively. The calculated results show that the electron-accepting and electron-donating substituent groups have the important effect on the electronic structure and photophysical properties of all studied iridium complexes with tridentate ligands.

摘要

使用 DFT/TDDFT 从理论上研究了三种带有三齿发色团螯合物的铱 (III) 配合物的电子结构和光物理性质。所有研究的复合物的最低单线态→单线态吸收分别位于 363 nm、394 nm 和 353 nm。所有研究的复合物的计算发射波长分别为 503 nm、486 nm 和 493 nm。计算结果表明，受电子和给电子取代基对所有研究的三齿配体铱配合物的电子结构和光物理性质都有重要影响。