Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

Abstract

The origin of very strong antiferromagnetic exchange in N₂³⁻ bridged complex, [{[(Me₃Si)₂N]₂Gd(THF)}₂(μ-η²:η²-N₂)]⁻ (1) has been probed using density functional theory (DFT) combined with molecular orbital (MO) and natural bond orbital (NBO) analysis. The analysis helps us to propose a generic mechanism of coupling for a {2p–4f} class of compounds.