Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds-Reference-Cited by-同舟云学术

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

Published:2024 Issue:31 Volume:26 Page:20814-20819
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sternberg Ulrich¹²^ORCID,Tichotová Markéta Christou³⁴,Tučková Lucie³^ORCID,Ešnerová Aneta⁵,Hanus Jan³,Baszczyňski Ondřej³⁵^ORCID,Procházková Eliška³^ORCID

Affiliation:

1. COSMOS-Software, 07743 Jena, Germany

2. Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany

3. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague 166 10, Czech Republic

4. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague 128 43, Czech Republic

5. Department of Organic Chemistry, Faculty of Science, Charles University, Prague 128 43, Czech Republic

Abstract

31P NMR parameters implemented into molecular dynamics with orientational constraints (MDOC) simulations facilitated stereochemical analysis of phosphorus-containing compounds.

Funder

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02401J

Reference30 articles.

1. Having Fun (and Commercial Success) with Josiphos and Related Chiral Ferrocene Based Ligands.

2. Applications and stereoselective syntheses of P-chirogenic phosphorus compounds

3. P-chirogenic phosphorus compounds by stereoselective Pd-catalysed arylation of phosphoramidites

4. Configuration assignment in small organic molecules via residual dipolar couplingsElectronic supplementary information (ESI) available: Listing of the C program RDC_AX, tridimensional models of compounds 1, 3-epi-1, 7-epi-1, and 12-epi-1 in PDB format, and the command files for 1, 3-epi-1, 7-epi-1, and 12-epi-1. See http://www.rsc.org/suppdata/cc/b2/b210454g/

5. An Easy and Scalable Method for the Partial Alignment of Organic Molecules for Measuring Residual Dipolar Couplings