Issue 31, 2024

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 3JH–H-couplings as additional constraints. However, flexible molecules remain a problem.

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

Supplementary files

Article information

Article type
Paper
Submitted
14 Jun 2024
Accepted
16 Jul 2024
First published
17 Jul 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 20814-20819

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

U. Sternberg, M. C. Tichotová, L. Tučková, A. Ešnerová, J. Hanus, O. Baszczyňski and E. Procházková, Phys. Chem. Chem. Phys., 2024, 26, 20814 DOI: 10.1039/D4CP02401J

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