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Abstract
Ab initio calculations performed in two three-coordinate complexes [Mn{N(SiMe3)2}3] (1) and [K(18-crown-6)(Et2O)2][Cr{N(SiMe3)2}3] (2) reveal record-high magnetic anisotropy with the D values -64 cm-1 and -15 cm-1 respectively, enlisting d4 ion back in the race for single-ion magnets. For the first time, a detailed spin-vibrational analysis was performed in 1 and 2 that suggest a dominant under barrier relaxation due to flexible coordination sphere around the metal ion offering design clues for low coordinate transition metal SIMs.
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Manuscript GR final Arxiv2
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