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. $^{13}$C$^{13}$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.
| Zugehörige Institution(en) am KIT | Institut für Organische Chemie (IOC) KIT-Bibliothek (BIB) |
| Publikationstyp | Zeitschriftenaufsatz |
| Publikationsdatum | 07.08.2024 |
| Sprache | Englisch |
| Identifikator | ISSN: 1463-9076, 1463-9084 KITopen-ID: 1000173677 |
| Erschienen in | Physical Chemistry Chemical Physics |
| Verlag | Royal Society of Chemistry (RSC) |
| Band | 26 |
| Heft | 31 |
| Seiten | 20814–20819 |
| Vorab online veröffentlicht am | 17.07.2024 |
| Nachgewiesen in | Web of Science Scopus OpenAlex Dimensions |