Four new cyclometalated phenylisoquinoline-based Ir(III) complexes: Syntheses, structures, properties and DFT calculations

Autor:	Zhi-Gang Niu, Yi-Ding Yang, You-Hui Su, Jian-Ming Yang, Gao-Nan Li, Da-Chao Li, Dong Liu, Jing Zuo
Rok vydání:	2014
Předmět:	Trifluoromethyl chemistry.chemical_element Crystal structure Photochemistry Inorganic Chemistry Benzonitrile chemistry.chemical_compound Crystallography chemistry Materials Chemistry Molecular orbital Density functional theory Iridium Physical and Theoretical Chemistry Isoquinoline Phosphorescence
Zdroj:	Inorganic Chemistry Communications. 43:146-150
ISSN:	1387-7003
DOI:	10.1016/j.inoche.2014.02.031
Popis:	Four new cyclometalated phenylisoquinoline-based iridium(III) complexes [Ir(C∧N)2(bipy)]PF6 (5a–5d) (bipy = 2,2′-bipyridine) have been synthesized and fully characterized, where the C∧N ligands are 1-(4-(trifluoromethyl)phenyl)isoquinoline, 4-(isoquinolin-1-yl)benzaldehyde, 4-(isoquinolin-1-yl)benzonitrile and 1-(3-fluoro-4-methylphenyl)isoquinoline, respectively. The crystal structures of 5a and 5c have been determined. The photophysical and electrochemical properties of these new complexes 5a–5d have been studied. All Ir(III) complexes exhibit orange phosphorescence in dichloromethane solution at room temperature with a maximum at 593–618 nm, quantum yield of 0.046–0.16. The frontier molecular orbital diagrams and the lowest-energy electronic transitions of 5a–5d have been calculated with density functional theory (DFT) and time-dependent DFT (TD-DFT).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::81970e04e43931fc1049a755e6f53e9a https://doi.org/10.1016/j.inoche.2014.02.031 Zobrazit plný text záznamu Full Text from ScienceDirect