High-spin organic molecules with dominant spin-orbit contribution and unprecedentedly large magnetic anisotropy.
作者： Eugenii Ya. Misochko , Alexander V. Akimov , Artem A. Masitov , Denis V. Korchagin , Igor K. Yakushchenko
DOI: 10.1063/1.4742342
关键词:
摘要: 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 the parameters D: |DQ1| = 0.289, |DQ2| 0.373, |DS1| 0.297 cm−1. experimental ZFS successfully reproduced density functional theory calculations, confirming that high-spin can considerably be enhanced “heavy atom effect.” In bromine-containing nitrenes, term is governs both magnitude sign anisotropy. largest negative value D among trinitrenes predicted for 1...
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