Data on the characterization of (N-alkylsalicylaldiminato)bis(2-phenylpyridinato)iridium(III)

Herein we report the synthesis, characterization data and photophysical properties of iridium(III) complexes having N-alkylated salicylaldimine and 2-phenylpyridine ligands. The structures of novel iridium complexes were assigned by 1H and 13C NMR, 1H–1H COSY, NOESY, HMQC, HMBC, HRMS, IR and XRD analysis. For further information, we obtained photophysical properties in solution and crystalline states.


Data
In this article we share the synthesis and characterization of iridium complexes 1ae1d that exhibit phosphorescence in the solution and crystalline states. Figs. 1 and 2 demonstrate 1 H and 13 C NMR spectra of 1ae1d in CDCl 3 . Assignment of 1 H NMR signals was made by 1 Table 1 shows crystallographic data for 1ae1c. Figs. 9 and 10 show UVevis spectra for 1ae1d in 2-MeTHF and solid state. Figs. 11 and 12 show emission spectra in 2-MeTHF and crystalline state. Table 2 shows photophysical data of 1ae1c in 2-MeTHF and crystalline state.

Experimental design, materials, and methods
Melting points were measured in a glass capillary using a Yanagimoto melting point apparatus. 1 H NMR, 13 C NMR, 1 He 1 H COSY, NOESY, HMQC and HMBC spectra of samples in a deuterated chloroform were recorded on a Varian UnityeInova 500 spectrometer. 1 H NMR and 13 C NMR spectra were referenced to a peak of an internal TMS (0.0 ppm for 1 H) and a deuterated chloroform (77.0 ppm for 13 C), respectively. IR spectra was recorded on a Bruker Equinox 55 spectrometer in KBr disk at room temperature. HRMS was obtained by using a Bruker micrOTOF II spectrometer. UVevis and emission spectra in 2-MeTHF were recorded on a Jasco V650 and a Jasco FP-6500 H NMR (raw), 13 C NMR (raw), 1 He 1 H COSY (raw), NOESY (raw), HMQC (raw), HMBC (raw), IR (raw), HRMS (raw), m.p. (raw), X-ray (analyzed), UVeVis (raw), emission (raw), emission lifetime (analyzed) Experimental factors Synthesis, purification by SiO 2 chromatography and recrystallization Experimental features The characterization of the complexes was analyzed by 1 H NMR and 13 C NMR, 1  Value of the data Data of 1 H NMR, 13 C NMR, 1 He1H COSY, NOESY, HMQC and HMBC were given for characterization and to check purity of synthesized iridium complexes, which provide valuable resource for various research area. Data of XRD analysis were provided for the structure of complexes and intermolecular interactions in crystalline state, which are useful information on the solid-state emission. Photophysical data of UVevis, emission and emission lifetime were provided for useful information on the development of phosphorescent materials.     spectrometer respectively. Emission lifetime in 2-MeTHF was measured on an Optical Building Blocks Corp. EasyLife-X. Crystals of 1ae1c suitable for X-ray diffraction studies were prepared by recrystallization from hexane/ethyl acetate mixture, and analyzed using a Rigaku XtaLAB P200 diffractometer with Mo-Ka radiation. The structures of 1ae1c were solved by direct methods and refined using the full-matrix least-squares method. In subsequent refinements, the function Su(F 2 o eF 2 c ) 2 was minimized, where F o and F c are the observed and calculated structure factor amplitudes, respectively. The positions of non-hydrogen atoms were determined from difference Fourier electron-density maps and refined anisotropically. All calculations were performed with the Crystal Structure crystallographic software package, and illustrations were drawn using ORTEP [1].
[a] Data were obtained at 298 K and 77 K. Values in parentheses are those measured at 77 K.
[d] Determined by the absolute method using an integrating sphere.
[f] Determined based on the quantum yield and lifetime. [g] No data due to non-emission properties at 298 K.