Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Molecular dynamics with orientational constraints (MDOC) simulations use NMR parameters as tensorial constraints in the stereochemical analysis of small molecules. 13 C- 31 P Residual dipolar couplings-aided MDOC simulations of small phosphorus molecules determined the relative configurations of rigid molecules after including 3 J H-H -couplings as additional constraints. However, flexible molecules remain a problem. 31P NMR parameters implemented into molecular dynamics with orientational constraints (MDOC) simulations facilitated stereochemical analysis of phosphorus-containing compounds.