Relativistic DFT-NMR of 19F in tantalum(V) and niobium(V) fluorohalides
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The 19F NMR chemical shift in tantalum(V) and niobium(V) fluorohalides of general formula MFnXmYl- (M = Ta, Nb; X, Y = Cl, Br; n + m + l = 6, n ≥ 1) is investigated by means of relativistic DFT calculations. A systematic benchmark of 21 computational protocol... ...
