title: Probing electrostatic potential by NMR with the use of a paramagnetic lanthanide(III) chelate.
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.
authors.affiliation: Departamento de Química Fundamental, Universidade da Coruña, Campus da Zapateira, Rúa da Fraga 10, 15008 A Coruña, Spain.
authors.forename: Eva M
authors.initials: EM
authors.lastname: López-Vidal
authors.forename: Martín
authors.initials: M
authors.lastname: Regueiro-Figueroa
authors.forename: Marcos D
authors.initials: MD
authors.lastname: García
authors.forename: Carlos
authors.initials: C
authors.lastname: Platas-Iglesias
authors.forename: Carlos
authors.initials: C
authors.lastname: Peinador
authors.forename: José M
authors.initials: JM
authors.lastname: Quintela