A series of heteroleptic cyclometalated Ir(III) complexes for OLEDs application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, electronic structures, lowest-lying singlet absorptions, and triplet emissions of (pdbi) 2 Ir(acac), (F-pdbi) 2 Ir(acac), (pdbi) 2 Ir(dpis), (F-pdbi) 2 Ir(dpis), (pdbi) 2 Ir(tpip), and (F-pdbi) 2 Ir(tpip) were investigated with density function theory (DFT) and time-dependent density functional theory (TD-DFT), where pdbi denotes 1-(4-fluorophenyl)-5-methyl-3-phenyl-2,3-dihydro-1H-1,3-benzodiazole, acac denotes acetylacetonate, dpis denotes diphenylimidodisilicate, and tpip denotes tetraphenylimido-diphosphinate. In addition, we analyzed the spin-orbit coupling constant of these six complexes, and the results showed that the six complexes have a high ability of interlinear scampering. We hope this research can serve as a reference for practical experimental synthesis aspects.

Here, eight phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically designed to identify some suitable organic light-emitting diode materials. (F 2 -PYBPY) 2 Ir (acac) (marked 1), (F 2 -PYBPY) 2 Ir (tpip) (marked 2), (PYBPY) 2 Ir (acac) (marked 3), (PYBPY) 2 Ir (tpip) (marked 4), (F 2 -PYPY) 2 Ir

No abstract

This study investigated the therapeutic activity of a series of chain thiophene photosensitizers (PS) using theoretical simulation approaches. Density functional theory and its time-dependent extension (DFT, TD-DFT) were used to calculate the parameters for the determination of various photophysical properties of PSs, such as electronic absorption spectrum, singlet-triplet state energy gap, and to discuss the electron-hole relationship between excited states and orbitals. The calculations show that these photosensitizers have a practical inter-system crossing (ISC) transition from the first singlet excited state to the lower triplet state excited state with sufficient energy to produce reactive oxygen species (ROS). These suitable properties make these series of PSs promising for photodynamic therapy (PDT) applications. these photosensitizer molecules in this work can provide a theoretical reference for further experimental researches.

In this paper, several Ir (III) complexes with transition metal as the central atom formed by the corresponding combination of two main ligands and three auxiliary ligands have been studied theoretically. The electronic structure, frontier molecular orbital, and spin orbit coupling data are used to analyze its application value in light emitting devices. The density functional theory is used to study (tbi)2Ir(bpp), (tbi‐c)2Ir(bpp), (tbi)2Ir(dbm), (tbi‐c)2Ir(dbm), (tbi)2Ir(pic), and (tbi‐c)2Ir(pic). bpp = (2Z)‐3‐hydroxy‐13‐diphenylprop‐2‐en‐1‐one; dbm = 1,3‐di‐phenyl‐1, 3‐propanedione; pic = picolinate.