Koseki, Shiro; Yoshii, Masaki; Asada, Toshio; Fujimura, Yuichi; Matsushita, Takeshi; Yagi, Shigeyuki published their research in Journal of Physical Chemistry A in 2021. The article was titled 《Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy)2(acac) Derivatives》.Computed Properties of C33H24IrN3 The article contains the following contents:
Theor. calculations of phosphorescent spectra and nonradiative transition (NRT) rate constants for S1 → T1, T1 → S0, and S1 → S0 were carried out to determine the best candidate for a blue-color phosphorescent complex among several derivatives of bis(2-phenylpyridine)(acetylacetonate)iridium(III). The geometries of the ground state (S0), the lowest triplet state (T1), and the lowest excited singlet state (S1) were optimized at the levels of d. functional theory, in which B3LYP functionals and SBKJC+p basis sets were used. The NRT rate constants were derived by using a generating function method within the displaced harmonic oscillator model. The results of the calculation for phosphorescence showed that the introduction of F and/or CN substituents at the 4′/6′-th and 5′-th sites in 2-phenylpyridinate (ppy) ligands, resp., causes a blue shift of the emission spectra. They also suggest that Ir(5-CN,6-F-ppy)2(acac), denoted 3(56) in the text, is a good candidate for a blue-color phosphorescent complex because a blue shift of emission spectra and a moderate intensity are obtained for phosphorescence and, furthermore, this complex is calculated to have a large rate constant for S1 → T1 and relatively smaller rate constants for T1 → S0 and S1 → S0 based on the calculations of spin-orbit coupling and nonadiabatic coupling constants The experimental process involved the reaction of fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6Computed Properties of C33H24IrN3)
fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6) belongs to pyridine. Pyridine is very deactivated towards electrophilic substitution with respect to benzene. For this reason classical formylation, using methods such as the Gattermann or Vilsmeier reactions, are not generally successful. Computed Properties of C33H24IrN3