Abstract
The paramagnetic complex [Yb(DOTA)](-) forms ion pairs in aqueous solution with cationic species such as N-monoalkyl- and N,N'-dialkyl-4,4'-bipyridinium cations. The magnitude and sign of the induced (1)H NMR pseudocontact shift values can be correlated to the electrostatic potential calculated at the MPWLYP/6-311G** level.
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