Among five methods in predicting intersystem crossing of TADF molecules, NTO similarity and n-orbital analyses based on the T1 structure were found to be efficient with low computational costs and high accuracy.

Here, we report the synthesis and magnetic properties investigation of a series of new organometallic homoleptic complexes Li(DME)[Ln(DAD)] (Ln = Dy (1a, 1b), Tb(2), and Er(3)) based on paramagnetic Ln(iii) ions coordinated by an ene-diamido[2,6-iPrCHN-CH[double bond, length as m-dash]CH-NCHiPr-2,6] (DAD) ligand. Dy-based compounds exhibit a genuine single-molecule magnet (SMM) behaviour, while the Tb analogue shows a field-induced slow relaxation of the magnetisation.

We report a new octahedral [Dy(OCPh3)2(THF)4][BPh4] luminescent SMM exhibiting a massive crystal-field splitting and an anisotropic barrier of 1385 cm-1. Magnetic measurements combined with ab initio analysis reveal a novel...

Herein we explored the transitions of two magnetic interaction states (antiferromagnetic or ferromagnetic) upon structural variations in two dinuclear Dy(iii) complexes.

Dihalogen edge modification can effectively break the magnetic degeneracy of the pristine zSiCNRs and significantly enhance edge stability.