title: A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis.
abstract: The 1H, 13C and 15N absolute shieldings of 13 amines were calculated at the GIAO/B3LYP/6-311++G** level. For some compounds (ethylamine, piperidine and 1-methylpiperidine) two conformations were calculated. The 13C and 15N data could be correctly correlated with experimental chemical shifts, allowing the conformation of 1-methylpiperidine to be established. The 1H NMR absolute shieldings, although less well correlated with delta values, were used to account for the anisotropy effects of the N lone pair.
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero