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Non-empirical calculations of NMR indirect carbon–carbon coupling constants. Part 12—Aliphatic and alicyclic oximes

✍ Scribed by Leonid B. Krivdin; Natalia A. Scherbina; Natalia V. Istomina

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
254 KB
Volume
43
Category
Article
ISSN
0749-1581

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✦ Synopsis

One-bond carbon-carbon coupling constants were calculated in a series of nine aliphatic and alicyclic oximes at the SOPPA (second-order polarization propagator approach) level in good agreement with the available experimental data, and several unknown couplings were predicted with high reliability. The experimental difference between J(C,C) of the corresponding carbon-carbon bonds in cis and trans orientations to the nitrogen lone pair is very well reproduced at the SOPPA level, and this provides an additional tool in the configurational assignment at the C N bond in oximes and related systems.

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