Quantum-chemical calculations of chemical shifts in NMR spectra of organic molecules: V. Stereochemical structure of unsaturated phosphonic acids dichlorides from 31P NMR spectral data

Abstract

The stereochemical structure of unsaturated phosphonic acids dichlorides containing fragments C=C-POCl2 and C=N-POCl2 was investigated by 31P NMR spectroscopy and quantum chemistry. Starting from the experimental measurement and theoretical calculation of 31P NMR chemical shifts configurations were assigned and the conformational composition of compounds under study was determined.