Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 12--aliphatic and alicyclic oximes.
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.
Krivdin
Leonid B
LB
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia. krivdin@irk.ru
Scherbina
Natalia A
NA
Istomina
Natalia V
NV
D002244:Carbon / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D008958:Models, Molecular; D008968:Molecular Conformation; D010091:Oximes / Q000737:chemistry*; D012015:Reference Standards
D010091:Oximes; D002244:Carbon