Pan, Jiunn-Hung’s team published research in Australian Journal of Chemistry in 62 | CAS: 57103-14-7

Australian Journal of Chemistry published new progress about 57103-14-7. 57103-14-7 belongs to isoxazole, auxiliary class Fused Tricycles,Carbazoles, name is 9-(4-Fluorophenyl)-9H-carbazole, and the molecular formula is C18H12FN, Safety of 9-(4-Fluorophenyl)-9H-carbazole.

Pan, Jiunn-Hung published the artcileTheoretical Investigation of Organic Amines as Hole Transporting Materials: Correlation to the Hammett Parameter of the Substituent, Ionization Potential, and Reorganization Energy Level, Safety of 9-(4-Fluorophenyl)-9H-carbazole, the publication is Australian Journal of Chemistry (2009), 62(5), 483-492, database is CAplus.

Theor. calculations on organic amines widely used as hole-transporting materials (HTMs) in multilayer organic light-emitting diodes have been performed. The calculated Ip and the reorganization energy for hole transport (λ+) of triphenylamine (TPA), 9-phenyl-9H-carbazole (PC), and their derivatives, are found to be related to their Hammett parameter (σ). In this study, the d. functional theory (DFT) calculation is used to optimize 82 TPA and PC derivatives Electronic structures of these compounds in the neutral and the radical-cation states are obtained based on calculations on optimized geometrical structures. The Ip and λ+ values are derived from calculated heats of formation (or total energy) of the neutral and the radical-cation states. In particular, the calculated Ips for these derivatives correlate well with the exptl. data. The substitution effect for the mono-substituted TPA and PC is displayed in that the Ips of the TPA and PC derivatives with electron-donating and -withdrawing substituents are lower and higher than those of TPA and PC, resp. For the effect of substitution position, the para-substituted TPA derivatives have higher Ip and -EHOMO than those of meta-substituted TPAs. The substitution effects in di- and tri-substituted TPAs are more pronounced than that of mono-substituted ones. According to the results, the calculated Ips shows an excellent agreement with the exptl. oxidation potentials (EP/2) in these TPA derivatives Furthermore, these calculation results can be employed to predict electro-luminescent properties for new and improved HTMs.

Australian Journal of Chemistry published new progress about 57103-14-7. 57103-14-7 belongs to isoxazole, auxiliary class Fused Tricycles,Carbazoles, name is 9-(4-Fluorophenyl)-9H-carbazole, and the molecular formula is C18H12FN, Safety of 9-(4-Fluorophenyl)-9H-carbazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem