GIAO-CHF study of magnetic shielding tensors of carbon and nitrogen nuclei in cyano groups
K Jackowski , S Molchanov , Adam Gryff-Keller
Abstract13C 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)∝−90 ppm and δ∥(15N)∝−480 ppm 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.
|Journal series||Journal of Molecular Structure-Theochem, ISSN 0166-1280|
|Keywords in English||13C and 15N magnetic shielding, Cyano compounds, GIAO-CHF, NMR spectroscopy|
|Publication indicators||: 2006 = 1.016 (2) - 2007=1.056 (5)|
|Citation count*||7 (2015-02-15)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.