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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.
Journal
Chemical Communications – Royal Society of Chemistry
Published: Jul 11, 2012