Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Molecules called Phosphine oxides as spectroscopic halogen bond descriptors: IR and NMR correlations with interatomic distances and complexation energy, Author is Ostras’, Alexei S.; Ivanov, Daniil M.; Novikov, Alexander S.; Tolstoy, Peter M., which mentions a compound: 676-96-0, SMILESS is CP(C)(C)=O, Molecular C3H9OP, SDS of cas: 676-96-0.
An extensive series of 128 halogen-bonded complexes formed by trimethylphosphine oxide and various F-, Cl-, Br-, I- and At-containing mols., ranging in energy from 0 to 124 kJ/mol, is studied by DFT calculations in vacuum. The results reveal correlations between R-X…O = PMe3 halogen bond energy ΔE, X…O distance r, halogen’s σ-hole size, QTAIM parameters at halogen bond critical point and changes of spectroscopic parameters of phosphine oxide upon complexation, such as 31P NMR chem. shift, ΔδP, and P = O stretching frequency, Δγ. Some of the correlations are halogen-specific, i.e., different for F, Cl, Br, I and At, such as ΔE(r), while others are general, i.e., fulfilled for the whole set of complexes at once, such as ΔE(δdP). The proposed correlations could be used to estimate the halogen bond properties in disordered media (liquids, solutions, polymers, glasses) from the corresponding NMR and IR spectra.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem