GIAO-CHF study of magnetic shielding tensors of carbon and nitrogen nuclei in cyano groups

K Jackowski , S Molchanov , Adam Gryff-Keller

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)∝−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.
Author K Jackowski
K Jackowski,,
-
, S Molchanov
S Molchanov,,
-
, Adam Gryff-Keller (FC / DOC)
Adam Gryff-Keller,,
- Department Of Organic Chemistry
Journal seriesJournal of Molecular Structure-Theochem, ISSN 0166-1280
Issue year2000
Vol497
No1–3
Pages189-195
Keywords in English13C and 15N magnetic shielding, Cyano compounds, GIAO-CHF, NMR spectroscopy
DOIDOI:10.1016/S0166-1280(99)00309-7
URL http://www.sciencedirect.com/science/article/pii/S0166128099003097
Score (nominal)20
Publication indicators WoS Impact Factor: 2006 = 1.016 (2) - 2007=1.056 (5)
Citation count*7 (2015-02-15)
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