High-spin organic molecules with dominant spin-orbit contribution to magnetic anisotropy are reported. Quintet 4-azido-3,5-dibromopyridyl-2,6-dinitrene (Q-1), quintet 2-azido-3,5-dibromopyridyl-4,6-dinitrene (Q-2), and septet 3,5-dibromopyridyl-2,4,6-trinitrene (S-1) were generated in solid argon matrices by ultraviolet irradiation of 2,4,6-triazido-3,5-dibromopyridine. The zero-field splitting (ZFS) parameters, derived from electron spin resonance spectra, show unprecedentedly large magnitudes of the parameters D: ∣D(Q1)∣ = 0.289, ∣D(Q2)∣ = 0.373, and ∣D(S1)∣ = 0.297 cm(-1). The experimental ZFS parameters were successfully reproduced by density functional theory calculations, confirming that magnetic anisotropy of high-spin organic molecules can considerably be enhanced by the "heavy atom effect." In bromine-containing high-spin nitrenes, the spin-orbit term is dominant and governs both the magnitude and the sign of magnetic anisotropy. The largest negative value of D among septet trinitrenes is predicted for 1,3,5-trinitrenobenzene bearing three heavy atoms (Br) in positions 2, 4, and 6 of the benzene ring.
A novel, high (ca. 185 ¡C) material for hole-transporting layers has been synthesized. Combination with a T g 1,2,4-triazole derivative yields an e †ective blue light-emitting device.
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