In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Phosphine oxides as spectroscopic halogen bond descriptors: IR and NMR correlations with interatomic distances and complexation energy, published in 2020, which mentions a compound: 676-96-0, mainly applied to phosphine oxide halogen bond descriptor interatomic distance complexation energy; 31P NMR spectroscopy; IR spectroscopy; halogen bond; non-covalent interactions; phosphine oxide; spectral correlations, HPLC of Formula: 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.
In some applications, this compound(676-96-0)HPLC of Formula: 676-96-0 is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.
Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem