Theoretical study of geometric structures and electronic absorption spectra of Iridium(III) complexes based on 2-phenyl-5-nitropyridyl with different ancillary ligands

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• 作者：Houari Brahim^a ; ^{brahim.h@outlook.com} ; Boumediene Haddad^a ; Mohamed Boukabene^a ; Safia Brahim^a ; ^b ; Berkane Ariche^a
• 关键词：Iridium complex ; Absorption spectra ; Excited state ; Ancillary ligands ; TD-DFT
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：1101
• 期：Complete
• 页码：8-19
• 全文大小：2073 K
• 卷排序：1101

文摘

Theoretical investigation of Iridium(III) complexes using density functional theory (DFT) and time-dependent DFT method. The energy gaps and electronic absorption spectra were influenced by the effect of ancillary ligands. The PBE0 functional gives a slightly better agreement than B3LYP.