Experimental and Computational NMR Studies of Organophosphorus Compounds
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 8
Special Issue Editor
Interests: NMR spectroscopy; quantum chemistry; relativistic quantum theory
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Organophosphorus (OP) compounds and transition-metal complexes, particularly those involving organophosphorus ligands, represent a versatile class of organic chemicals containing trivalent or pentavalent phosphorus bonded to carbon. These chemicals are often used as pesticides, insecticides, or nerve agents with acute toxicity. OP compounds are also widely used as flame retardants, fuel additives, lubricants, plasticizers, and pharmaceuticals. In general, confirming the structure and studying the dynamics of OP compounds by means of NMR method is of utmost importance for today for any modern synthetic work. High-resolution homo- and heteronuclear NMR experiments, accompanied by accurate quantum chemical modeling of NMR spectra of OP, make it possible to unambiguously establish their chemical structures.
This Special Issue, “Experimental and Computational NMR Studies of Organophosphorus Compounds”, will provide researchers with the opportunity to publish their most recent discoveries in the field of organophosphorus chemistry, supported by high-quality NMR experiments and, where applicable, complemented by other physicochemical techniques such as mass spectrometry (MS), infrared (IR) or Raman spectroscopy, X-ray crystallography, or related methods. At the same time, we welcome papers addressing computational NMR, particularly those involving the calculation of spectral NMR parameters of OP compounds. Advances in computational methods and tools, as well as theoretical investigations into trends observed in the NMR parameters of phosphorus compounds, will make a valuable contribution to this Special Issue.
Dr. Irina Rusakova
Guest Editor
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Keywords
- 31P NMR
- NMR
- organophosphorus compounds
- transition-metal complexes with organophosphorus ligands
- relativistic effects
- solvent effects
- quantum chemistry methods for NMR
- chemical structure studies
- chemistry of organophosphorus compounds
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