Inorganic Chemistry, Vol.51, No.8, 4429-4431, 2012
Probing Electrostatic Potential by NMR with the Use of a Paramagnetic Lanthanide(III) Chelate
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 H-1 NMR pseudocontact shift values can be correlated to the electrostatic potential calculated at the MPWLYP/6-311G** level.