Abstract
13C and 15N magnetic shielding has been investigated for the sp-hybridizations in simple nitrile and isonitrile molecular structures. It is shown that GIAO-CHF calculations reproduce important features of shielding tensors and that the calculated chemical shifts for carbons and nitrogens correlate with appropriate NMR measurements. The present theoretical and experimental results are jointly used to show the structure independence of chemical shift components δ∥(13C)∝−90ppm and δ∥(15N)∝−480ppm for linear molecules and the correlation between carbon and nitrogen chemical shifts in isomeric structures XCN and XNC. The expected chemical shift changes during dissociation of the hypothetical isolated NaCN and CNNa molecules have been calculated.
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