New amide based iridium(iii) complexes: synthesis, characterization, photoluminescence and DFT/TD-DFT studies

Abstract

The photophysical properties of new iridium complexes have been investigated depending on various solvents and substituents and DFT/TD-DFT studies have supported observed optical data.

Versatile Biogenic Electrolytes for Highly Performing and Self‐Stable Light‐Emitting Electrochemical Cells

“…All the reactions carried out for the synthesis of the complex [Ir(dfppy) 2 (dbbpy)]PF 6 ( B ) were performed under Ar atmosphere and anhydrous conditions. The precursors ([Ir(dfppy) 2 (µ‐Cl)] 2 ; [Ir(dfppy) 2 (NCMe) 2 ]PF 6 ; dfppy = 2‐(2,4)‐difluorophenyl‐pyridinyl) [ 51 ] and the diimine ligand N , N ′‐dibutyl‐2,2'‐bipyridine‐4,4'‐dicarboxamide (dbbpy) [ 52 ] were synthetized following reported methods. Complex B has been synthesized following the reaction reported in Figure S2 (Supporting Information): a solution of 0.21 g (0.26 mmol) of [Ir(dfppy) 2 (CH 3 CN) 2 ]PF 6 in a mixture of methanol and dichloromethane (1:2, v/v) was treated with 0.09 g (0.26 mmol) of dbbpy.…”

Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory

“…In all calculations, an extensive basis set was used, consisting of 6-311G** [11][12][13][14] on all atoms (C, H, N, O) apart from iridium, which was described using a Stuttgart-Dresden pseudo-potential [15][16][17][18]. Besides, bulk solvent effects were treated via the polarizable continuum model (PCM) [19][20][21][22]. Finally, all calculations were run using ultrafine integrals, and no symmetry was considered in the calculations.…”

Fast Triplet Population in Iridium(III) Complexes with Less than Unity Singlet to Triplet Quantum Yield

“…Ir complexes with organic molecules exhibit efficient room temperature phosphorescence, ,− typically microsecond radiative lifetimes of the lowest triplet level, ,, and the possibility to tune the emission color using multiple specific mechanisms, such as solvatochromism, intramolecular protonation processes, ligand derivatization, isomer transformation, and so forth. Ultrafast relaxation processes in the excited electronic states of Ir complexes and the nature of their excited state absorption (ESA) bands have previously been investigated for different types of neutral and charged metal–organic structures, ,− and typical extremely fast (∼0.1–1 ps) population of the triplet system was shown. ,, The nature of singlet–triplet conversion (STC) efficiency of Ir complexes and the determination of their STC quantum yields, Φ ST , are subjects of great interest for the majority of practical applications.…”

“…A broad variety of the linear photophysical and nonlinear optical spectral properties of these metal−organic structures 24−27 is connected to the efficient spin−orbit coupling caused by the heavy Ir atom effect 28−30 and strong electronic interaction with organic ligands. 31−33 Ir complexes with organic molecules exhibit efficient room temperature phosphorescence, 29,32−35 typically microsecond radiative lifetimes of the lowest triplet level, 26,36,37 and the possibility to tune the emission color using multiple specific mechanisms, such as solvatochromism, 38 intramolecular protonation processes, 35 ligand derivatization, 39 isomer transformation, 6 and so forth. Ultrafast relaxation processes in the excited electronic states of Ir complexes and the nature of their excited state absorption (ESA) bands have previously been investigated for different types of neutral and charged metal− organic structures, 29,40−42 and typical extremely fast (∼0.1−1 ps) population of the triplet system was shown.…”