Chemical Shifts of 14N in the NMR Spectra of Linear Triatomic Molecules and Ions

Abstract

The nuclear magnetic resonances of 14N in a series of simple linear nitrogen-containing molecules and ions have been determined by a consistent procedure, ClCN, BrCN, and NCSe− values being reported for the first time. The observed chemical shifts vary linearly over a considerable range of values with the pi-electron densities previously calculated by a LCGO—MO method. The simple shielding theory of Karplus and Pople, which considers only the paramagnetic contribution, is capable of accounting for the observed chemical shifts of these compounds in a quite satisfactory manner.