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

Abstract

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