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High-spin organic molecules with dominant spin-orbit contribution and unprecedentedly large magnetic anisotropy.
J Chem Phys ; 137(6): 064308, 2012 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-22897274
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.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2012 Tipo de documento: Artigo País de afiliação: Federação Russa