title: 13C and 15N NMR spectra of aminobenzimidazoles in solution and in the solid state.
abstract: The (13)C [hexadeutero-dimethylsulfoxide (DMSO-d(6)), hexamethyl-phosphoramide (HMPA)-d(18)and solid-state] and (15)N (solid-state) NMR spectra of six C-aminobenzimidazoles have been recorded. The tautomerism of 4(7)-aminobenzimidazoles and 5(6)-aminobenzimidazoles has been determined and compared with B3LYP/6-311 + + G(d,p) calculations confirming the clear predominance of the 4-amino tautomer and the slight preference for the 6-amino tautomer. GIAO-calculated absolute shieldings compare well with experimental chemical shifts.
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. magarcia@bec.uned.es
authors.forename: M
authors.initials: M
authors.lastname: Angeles García
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
authors.forename: Tomás
authors.initials: T
authors.lastname: Solcan
authors.forename: Viktor
authors.initials: V
authors.lastname: Milata
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero