Color Tuning of Cyclometalated Iridium Complexes through Modification of Phenylpyrazole Derivatives and Ancillary Ligand Based on ab Initio Calculations

Autor:	Tae-Hyuk Kwon, Dong Mok Shin, Ji-Whan Kim, Su Jin Park, Hasuck Kim, Young Keun Chung, Kwan Hee Lee, Hyo Soon Cho, Jong-In Hong, Ik-Soo Shin, Myoung Ki Kim, Jang-Joo Kim
Rok vydání:	2005
Předmět:	Inorganic Chemistry chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Computational chemistry Ligand Organic Chemistry Substituent Moiety chemistry.chemical_element Iridium Physical and Theoretical Chemistry HOMO/LUMO
Zdroj:	Organometallics. 24:1578-1585
ISSN:	1520-6041 0276-7333
DOI:	10.1021/om049419e
Popis:	Various iridium complexes consisting of phenylpyrazole (ppz) ligands and isoquinolinecarboxylic acids (iq) as ancillary ligands were designed by energy band-gap calculations via ab initio calculations and synthesized to give rise to various emission wavelengths as expected. Fine color tuning was achieved through varying the position of the methyl substituent on the phenylpyrazole moiety with HOMO electron densities. Additional color tuning was made possible by altering the LUMO through the use of different ancillary ligands such as 1-isoquinolinecarboxylic acid (1iq) and 3-isoquinolinecarboxylic acid (3iq).
Databáze:	OpenAIRE
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