Quantum chemical calculations of 1J(CC) coupling constants for the stereochemical determination of organic compounds

Org Lett. 2013 Feb 1;15(3):654-7. doi: 10.1021/ol3034803. Epub 2013 Jan 16.

Abstract

Quantum chemical calculations of one-bond carbon-carbon coupling constants are demonstrated as potential probes for the configurational assignment of organic molecules. The stereochemical analysis of strychnine and its possible stereoisomers is presented as proof of concept.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Magnetic Resonance Spectroscopy
  • Models, Chemical
  • Molecular Conformation
  • Molecular Structure
  • Stereoisomerism
  • Strychnine / chemistry*

Substances

  • Strychnine