The empirical rule that edge and corner junctions give rise to small and large vicinal NMR tungsten–tungsten coupling constants, respectively, in polyoxometalates has led to the assumption that the W-O-W angle is the sole factor involved. Why then is the corner 2JWW coupling in γ-[SiW10O36]8− (see picture) so small? Relativistic DFT calculations show why this is indeed expected.
Vicinal tungsten-tungsten coupling constants in polyoxotungstates: DFT calculations challenge an empirical rule
BAGNO, ALESSANDRO;BONCHIO, MARCELLA
2005
Abstract
The empirical rule that edge and corner junctions give rise to small and large vicinal NMR tungsten–tungsten coupling constants, respectively, in polyoxometalates has led to the assumption that the W-O-W angle is the sole factor involved. Why then is the corner 2JWW coupling in γ-[SiW10O36]8− (see picture) so small? Relativistic DFT calculations show why this is indeed expected.
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